data_2rmd_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 2rmd _Structure_validation_residue.Date_analyzed 2016-10-08 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.09 -33.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.395 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.4 m . . . . . 0 C--N 1.326 -0.414 0 O-C-N 124.514 1.134 . . . . 0.0 110.515 179.906 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.571 -0.529 . . . . 0.0 109.571 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.08 -105.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.29 -130.57 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.107 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 37.27 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 pt-20 -48.17 -33.27 8.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.7 t -76.75 -62.7 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.576 1.172 . . . . 0.0 109.248 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 55.5 mt -46.26 -35.33 5.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.363 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.108 . . . . 0.0 110.361 179.936 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 52.3 mmm-85 -64.72 -41.54 95.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 110.289 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.51 -16.02 35.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -99.25 -2.61 36.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.338 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -39.12 -55.37 1.63 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.41 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.81 -70.25 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.428 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.52 -29.62 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.94 -73.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.623 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.41 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.56 -24.18 7.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -65.55 -42.35 92.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.428 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -58.45 -17.82 23.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.127 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.357 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.6 t0 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 173.16 -34.25 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.468 179.953 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.536 -0.542 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.13 -105.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.488 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.5 mt 24.33 -130.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER 37.59 -94.27 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.9 pt-20 -49.12 -35.93 17.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.6 t -73.54 -60.08 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.47 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 47.7 mt -46.31 -36.24 6.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.236 -179.934 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 43.0 mmm-85 -67.35 -45.14 77.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.257 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -82.5 -17.19 46.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 109.295 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 56.1 mt-10 -97.01 -5.86 36.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.254 -179.903 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.456 1.098 . . . . 0.0 110.25 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.98 -55.59 1.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.355 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.416 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.91 -70.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.295 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.5 -28.97 2.44 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -66.83 -73.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.694 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.416 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -51.81 -22.55 3.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.903 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -67.63 -40.71 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.5 mtt180 -62.38 -14.61 42.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.4 mptp? . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.631 1.207 . . . . 0.0 109.312 -179.977 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.8 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.24 -34.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.391 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.6 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.406 179.956 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.598 -0.519 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.24 -105.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.495 1.122 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.4 mt 24.33 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 109.27 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.48 -94.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.4 pt-20 -48.17 -31.73 6.1 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.361 1.038 . . . . 0.0 110.379 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 t -78.67 -62.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.8 mt -46.2 -35.38 5.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' ARG . 3.0 mt-10 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.399 -0.593 . . . . 0.0 109.399 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' GLU . 10.2 mmt85 -66.27 -36.97 84.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.915 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.82 -17.78 29.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.327 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.408 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 54.1 mt-10 -101.39 0.24 36.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 110.357 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.406 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.408 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.3 OUTLIER -38.9 -52.37 1.76 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 110.229 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.3 tp10 -48.52 -74.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.294 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -46.51 -25.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . 0.414 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -70.71 -67.88 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.637 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.75 -16.27 26.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.922 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -77.34 -18.33 57.52 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.3 mtm180 -71.4 -30.47 66.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.457 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.1 t0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.511 ' N ' ' CD1' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -176.55 -36.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 109.326 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.501 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.408 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.652 -0.499 . . . . 0.0 109.652 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.594 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.91 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.082 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.594 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.7 mmp_? 37.33 -94.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 7' ' ' LEU . 6.3 pt-20 -49.17 -36.8 20.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.378 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.4 t -72.67 -59.9 2.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.589 1.181 . . . . 0.0 109.279 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.427 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 45.0 mt -44.04 -35.15 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.3 mt-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 110.353 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 12' ' ' GLU . 2.0 mmp_? -69.4 -42.91 74.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -80.91 -10.36 59.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 1.18 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.422 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 79.8 mt-10 -107.84 -8.59 15.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.208 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.176 -179.832 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.422 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.55 -54.62 9.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.413 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.86 -70.11 0.11 Allowed 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.468 1.105 . . . . 0.0 110.213 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.8 -29.8 3.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.086 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.27 -73.28 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.592 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.413 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.23 -27.72 23.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.921 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -60.14 -39.27 85.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.2 mtt85 -62.81 -14.5 46.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.412 ' HB3' ' NZ ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 109.306 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.517 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.46 -36.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 179.947 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.517 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.8 m . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.551 1.157 . . . . 0.0 110.405 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.584 -0.525 . . . . 0.0 109.584 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.72 -105.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.1 mt 24.09 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.405 1.066 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.471 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 1.2 mmt180 37.0 -95.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -47.47 -28.78 2.33 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.433 1.083 . . . . 0.0 110.282 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.4 t -82.26 -63.56 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.471 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.5 pp -46.54 -29.74 1.93 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.241 -179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.424 ' N ' HD11 ' A' ' 11' ' ' LEU . 2.6 mt-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 42.3 mmm-85 -66.21 -38.47 88.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.76 -13.83 38.59 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 109.364 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -103.84 -1.53 27.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.257 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.365 -0.605 . . . . 0.0 109.365 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.86 -55.05 1.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.411 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.82 -71.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.269 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.54 -28.74 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.1 -72.87 0.14 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.525 1.141 . . . . 0.0 109.677 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.411 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.77 -32.87 45.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 179.913 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.416 ' N ' ' HG2' ' A' ' 25' ' ' LYS . 0.6 OUTLIER -56.5 -31.48 64.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.8 mtt180 -70.33 -19.74 63.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.197 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.429 ' HB3' ' NZ ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.519 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -36.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.389 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.519 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 179.931 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.661 -0.496 . . . . 0.0 109.661 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.5 mt -63.94 -105.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.5 mt 24.1 -130.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.424 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.35 -94.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.462 1.101 . . . . 0.0 110.257 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.5 pt-20 -48.69 -36.21 15.67 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.561 1.163 . . . . 0.0 110.392 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.0 t -72.61 -62.97 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 49.8 mt -46.32 -35.21 5.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 110.283 179.975 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 43.8 mmm-85 -66.19 -47.14 74.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -82.03 -14.04 56.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.386 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -98.28 -7.19 29.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.568 1.168 . . . . 0.0 110.255 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.573 1.17 . . . . 0.0 110.339 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -55.88 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.18 -69.99 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.424 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.75 -30.62 4.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.84 -73.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.54 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.86 -29.84 30.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.587 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.7 OUTLIER -57.12 -40.63 77.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.206 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.424 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 3.6 mtm180 -64.54 -12.08 41.03 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.582 1.176 . . . . 0.0 110.319 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.513 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.52 -37.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.26 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.513 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 110.428 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.77 -105.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.403 1.064 . . . . 0.0 109.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.44 -94.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.343 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.504 ' N ' ' O ' ' A' ' 7' ' ' LEU . 9.4 pt-20 -49.17 -36.04 18.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.402 1.064 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -73.28 -60.27 2.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.64 -36.54 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.974 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 mmm180 -67.61 -46.63 72.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -79.65 -19.4 49.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.65 1.219 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.417 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 72.7 mt-10 -98.22 -3.63 37.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.102 . . . . 0.0 110.307 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.392 1.057 . . . . 0.0 110.265 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.417 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.5 OUTLIER -38.88 -55.53 1.51 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.28 -69.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.302 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.53 -29.56 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -73.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.612 179.887 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.45 -22.87 5.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.367 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -37.8 88.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.377 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.419 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtm-85 -71.21 -8.88 56.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.8 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.375 -0.602 . . . . 0.0 109.375 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.534 ' C ' ' CD2' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -175.6 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.275 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.402 ' O ' ' N ' ' A' ' 6' ' ' LEU . 17.4 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.406 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.8 t60 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.576 -0.528 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.12 -105.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.269 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.11 -130.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.0 mmp_? 37.55 -95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.409 1.068 . . . . 0.0 110.249 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 7' ' ' LEU . 14.4 pt-20 -48.07 -28.76 3.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.9 t -82.18 -63.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.47 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 1.2 pp -46.77 -27.24 1.14 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.421 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 mt-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 44.9 mmm-85 -64.72 -44.07 91.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.64 -15.27 42.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.5 mt-10 -98.19 -5.48 33.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.377 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.506 1.129 . . . . 0.0 110.339 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.413 ' O ' ' CB ' ' A' ' 24' ' ' HIS . 0.3 OUTLIER -40.07 -54.06 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.377 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.429 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 2.9 mm-40 -49.0 -70.57 0.09 Allowed 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.467 1.104 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.446 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -49.8 -23.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.375 1.047 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -67.09 -72.15 0.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.528 1.142 . . . . 0.0 109.615 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.429 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.18 -29.02 20.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.35 -16.15 52.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.0 mtm180 -92.01 -11.16 36.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.43 1.081 . . . . 0.0 109.18 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.513 ' N ' ' CD1' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -176.56 -36.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.377 1.048 . . . . 0.0 109.309 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.505 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.38 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.86 -105.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.226 -179.9 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.01 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.466 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER 37.65 -95.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.895 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 pt-20 -48.49 -28.52 3.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.527 1.142 . . . . 0.0 110.235 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.8 t -82.97 -63.89 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 109.361 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.466 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.5 pp -44.96 -29.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 179.862 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.435 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' GLU . 40.7 mmm-85 -70.47 -41.24 73.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -73.8 -23.15 59.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 82.2 mt-10 -90.59 -21.19 21.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.332 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -41.53 -52.07 3.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.427 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 4.5 mm-40 -49.89 -71.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.13 -27.93 1.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -67.85 -74.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.427 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.45 -23.38 6.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.49 -32.57 73.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.76 -3.78 54.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.507 1.129 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.356 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.8 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.94 -33.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.1 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.393 179.957 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -64.1 -105.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.346 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.29 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.67 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.506 ' N ' ' O ' ' A' ' 7' ' ' LEU . 10.2 pt-20 -49.45 -37.46 26.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -71.87 -58.87 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.7 mt -44.96 -36.95 3.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 109.246 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.0 mt-10 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.413 ' N ' ' O ' ' A' ' 12' ' ' GLU . 18.7 mmt85 -70.32 -47.45 61.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.75 -21.24 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 84.1 mt-10 -98.14 -14.36 20.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 -179.917 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ALA . 7.3 tt0 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.171 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.13 -54.79 1.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.426 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.51 -70.6 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.52 -29.63 2.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.217 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.08 -73.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.561 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.426 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.34 -27.02 13.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 109.26 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.95 -27.16 69.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 0.0 109.228 -179.898 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -75.26 -14.33 60.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.243 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 109.31 -179.977 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.0 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.87 -33.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.449 1.093 . . . . 0.0 110.359 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.1 -105.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.216 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.49 -130.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 10.3 mmp_? 37.43 -94.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.5 pt-20 -48.19 -31.2 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 110.337 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 18.0 t -78.94 -63.2 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.349 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 49.8 mt -46.26 -34.86 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.592 1.182 . . . . 0.0 109.321 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.5 mt-10 . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.385 1.053 . . . . 0.0 110.333 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 12' ' ' GLU . 15.5 mmm180 -67.56 -27.62 67.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.888 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -95.02 -14.63 24.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.421 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 40.9 mt-10 -106.27 -2.1 22.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.421 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -40.79 -57.29 1.97 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.435 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.74 -72.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.28 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.45 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.62 -24.86 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.354 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -78.15 -56.01 4.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.571 1.169 . . . . 0.0 109.472 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.435 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.82 -2.42 23.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.471 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m-80 -90.18 -17.37 27.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.249 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.45 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.1 mtt180 -84.91 -14.34 48.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 t0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.508 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.6 -36.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.265 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.508 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.8 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 110.44 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.555 -0.535 . . . . 0.0 109.555 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.38 -105.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.0 mt 24.01 -130.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.469 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER 37.28 -95.15 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 179.919 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.1 pt-20 -47.45 -28.88 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 2.9 t -82.2 -63.69 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.469 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.5 pp -46.24 -29.27 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.0 mt-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' O ' ' A' ' 12' ' ' GLU . 42.8 mmm-85 -65.91 -34.36 77.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -92.47 -14.84 27.89 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.428 1.08 . . . . 0.0 109.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 52.5 mt-10 -104.14 0.49 29.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.36 -53.71 5.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.402 1.064 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -50.04 -67.55 0.25 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.489 1.118 . . . . 0.0 110.22 -179.919 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -49.56 -28.51 5.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 109.358 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -73.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.667 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.41 -22.54 7.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -64.29 -46.15 84.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -59.48 -28.85 67.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.205 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 tmmm? . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.389 179.955 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 t70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.41 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.4 m . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 0.0 110.384 -179.956 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.16 -105.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.19 -130.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.4 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.5 mmp_? 37.5 -94.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.498 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.6 pt-20 -48.1 -31.15 5.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.901 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . 0.413 ' C ' ' N ' ' A' ' 12' ' ' GLU . 15.5 t -79.12 -63.58 1.09 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.5 mt -43.66 -27.61 0.33 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.583 1.177 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' ' C ' ' A' ' 10' ' ' VAL . 2.9 mt-10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.411 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 13.9 mmm180 -65.11 -68.88 0.33 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.35 -13.83 62.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.938 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 94.8 mt-10 -95.99 -8.98 32.24 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.411 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.405 ' N ' HE21 ' A' ' 21' ' ' GLN . 0.0 OUTLIER -57.58 -50.35 73.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 1.175 . . . . 0.0 110.317 -179.982 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.432 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.1 -71.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.88 -25.47 1.33 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 109.16 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -67.63 0.48 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.432 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.59 -17.73 35.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.41 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -76.36 -15.51 59.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.076 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -74.89 -30.3 61.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.472 1.108 . . . . 0.0 110.323 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.446 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.26 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.7 t0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 175.85 -35.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.255 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.8 m . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.464 1.103 . . . . 0.0 110.402 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.227 0 N-CA-C 109.657 -0.497 . . . . 0.0 109.657 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.4 -105.8 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 109.374 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.3 mt 24.33 -130.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.351 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.8 mmp_? 37.45 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.62 1.2 . . . . 0.0 110.316 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.502 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.3 pt-20 -48.38 -32.61 7.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.1 t -77.28 -63.02 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 27.3 mt -46.05 -35.22 4.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.388 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.521 1.138 . . . . 0.0 110.311 179.933 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 48.1 mmm-85 -64.48 -41.41 96.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.9 -13.97 40.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -101.29 -2.09 31.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.401 1.063 . . . . 0.0 110.31 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.24 -55.48 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.402 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -49.58 -70.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.423 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.91 -27.18 2.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -65.75 -72.7 0.15 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 0.0 109.605 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.402 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.37 -32.57 39.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.403 ' N ' ' HG2' ' A' ' 25' ' ' LYS . 0.6 OUTLIER -57.17 -28.24 62.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.301 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.423 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.9 mtt180 -73.4 -17.14 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.524 ' N ' ' CD1' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -173.76 -38.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.523 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.392 1.057 . . . . 0.0 110.301 -179.893 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.55 -0.537 . . . . 0.0 109.55 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -64.06 -105.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.365 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.0 mt 24.28 -130.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.92 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.37 -94.4 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.96 -32.92 7.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -77.82 -62.15 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 50.2 mt -47.0 -34.64 5.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.8 mt-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.598 1.186 . . . . 0.0 110.293 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 12' ' ' GLU . 19.9 mmm180 -66.29 -25.93 67.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -96.88 -16.59 20.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.407 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 39.1 mt-10 -104.53 -0.43 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.334 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.407 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.8 OUTLIER -40.28 -57.66 1.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.421 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.6 mm-40 -43.84 -74.91 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 110.243 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.429 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -43.04 -27.33 0.19 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.389 1.056 . . . . 0.0 109.361 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . 0.432 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -75.9 -60.28 2.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 109.596 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.421 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -68.17 -8.12 35.94 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 109.248 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.494 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.2 m-80 -85.19 -19.62 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.429 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.8 mtm180 -77.43 -27.3 52.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 -179.947 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.4 t0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.52 -34.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.275 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.0 m . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.442 179.982 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.598 -0.519 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.74 -105.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.25 -131.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.409 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.05 -93.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.365 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.509 ' N ' ' O ' ' A' ' 7' ' ' LEU . 4.2 pm0 -48.08 -32.77 7.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.2 t -77.49 -62.74 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.1 mt -42.97 -31.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 15' ' ' ARG . 1.9 mt-10 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 110.231 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 12' ' ' GLU . 43.2 mmm-85 -67.32 -30.3 70.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 110.315 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.58 -18.0 27.42 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.411 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 87.3 mt-10 -101.72 -6.3 23.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.411 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -38.8 -57.47 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.307 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.41 -72.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 110.375 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.22 -25.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . 0.447 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.86 -56.16 4.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 109.618 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.83 -2.48 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.0 OUTLIER -90.06 -22.42 21.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.936 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtt180 -75.48 -18.96 59.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.337 1.023 . . . . 0.0 109.227 -179.902 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.516 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -37.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.437 1.085 . . . . 0.0 109.291 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.516 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.363 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.604 -0.517 . . . . 0.0 109.604 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -64.18 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.8 mt 24.18 -130.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 12.0 mmp_? 37.3 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.168 . . . . 0.0 110.331 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.499 ' N ' ' O ' ' A' ' 7' ' ' LEU . 8.4 pt-20 -48.92 -36.94 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.597 1.186 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.4 t -73.23 -58.78 4.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.4 mt -46.31 -36.66 6.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.381 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.6 mt-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' GLU . 14.0 mmm180 -67.38 -38.93 85.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.34 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.77 -1.67 57.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.411 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 55.5 mt-10 -114.68 -6.16 12.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.215 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.411 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.6 OUTLIER -38.93 -57.02 1.3 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.516 1.135 . . . . 0.0 110.228 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.438 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -43.51 -73.53 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 1.172 . . . . 0.0 110.239 -179.918 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -44.73 -25.42 0.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . 0.415 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.64 -56.09 4.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.579 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.438 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -74.06 -2.31 23.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . 0.474 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m-80 -90.58 -17.7 26.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.493 1.12 . . . . 0.0 109.358 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.4 mtt180 -80.67 -20.48 42.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.261 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 -179.954 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . 0.533 ' C ' ' CD2' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -175.75 -37.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.38 1.05 . . . . 0.0 109.316 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 17.7 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.435 179.944 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.6 t60 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.601 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.7 mt -66.02 -106.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.601 ' C ' ' O ' ' A' ' 6' ' ' LEU . 59.6 mt 24.05 -130.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.2 mmp_? 37.45 -94.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 110.216 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.503 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.4 pt-20 -48.36 -34.02 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.7 t -75.62 -62.98 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.39 1.057 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.5 mt -46.12 -35.45 4.99 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.43 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 12' ' ' GLU . 45.8 mmm-85 -67.84 -41.33 83.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.249 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.29 -2.11 58.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . 0.42 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 37.9 mt-10 -112.8 -8.28 13.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.867 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 110.379 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.42 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.13 -54.65 8.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.425 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.9 -70.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.58 1.175 . . . . 0.0 110.304 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.82 -30.02 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.614 1.196 . . . . 0.0 109.385 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.0 -73.29 0.14 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.418 1.074 . . . . 0.0 109.545 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.425 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.61 -22.21 4.78 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.98 -44.01 73.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.351 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . 0.404 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.8 mtm180 -62.41 -29.06 70.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . 0.424 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.226 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.0 t70 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.21 -33.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.351 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.6 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.379 179.959 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.608 -0.516 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.592 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.84 -105.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.592 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.1 mt 24.21 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.543 1.152 . . . . 0.0 109.439 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.451 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.1 mmt85 37.25 -95.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.59 1.181 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.71 -28.69 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.416 1.072 . . . . 0.0 110.326 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -82.75 -64.28 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.234 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.451 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.6 pp -45.08 -29.84 0.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.7 mt-10 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 38.1 mmm-85 -71.21 -36.27 71.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.883 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.17 -19.82 31.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -92.11 -13.54 30.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.251 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.577 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.44 -31.07 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.98 -71.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -51.11 -22.45 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 109.372 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -66.16 -69.94 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 109.575 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 1.6 pttm -52.73 -32.27 42.2 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.92 -31.41 69.81 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.73 -26.55 67.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.3 t0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.7 pp 179.0 -36.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.3 m . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.46 179.977 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.25 -105.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.9 mt 24.45 -130.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' ARG . . . . . 0.471 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 2.6 mmp_? 37.48 -95.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.566 1.166 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 7' ' ' LEU . 11.2 pt-20 -47.17 -29.99 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 45.2 t -81.25 -64.04 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.473 1.108 . . . . 0.0 109.233 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.471 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.4 pp -46.05 -28.36 1.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLU . . . . . 0.419 ' N ' HD13 ' A' ' 11' ' ' LEU . 4.8 mt-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 109.408 -0.59 . . . . 0.0 109.408 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' ARG . . . . . 0.414 ' N ' ' O ' ' A' ' 12' ' ' GLU . 13.9 mmm180 -68.52 -34.67 76.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.526 1.141 . . . . 0.0 110.321 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.79 -15.65 41.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 67.1 mt-10 -103.64 -7.73 20.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.601 1.188 . . . . 0.0 110.231 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLN . . . . . 0.578 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.37 -31.61 0.06 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.549 1.156 . . . . 0.0 110.261 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -67.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.389 179.95 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -55.75 -19.24 10.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -69.98 -69.31 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.606 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -54.91 -29.24 55.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -22.81 66.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.118 . . . . 0.0 109.211 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -76.29 -20.34 57.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.919 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.09 -33.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.395 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.4 m -67.58 -63.13 1.12 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.514 1.134 . . . . 0.0 110.515 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.66 -35.73 65.29 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.578 1.174 . . . . 0.0 109.571 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.08 -105.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.29 -130.57 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.107 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 37.27 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 pt-20 -48.17 -33.27 8.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.7 t -76.75 -62.7 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.576 1.172 . . . . 0.0 109.248 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 55.5 mt -46.26 -35.33 5.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.363 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 13' ' ' NLE . 2.2 mt-10 -80.96 -60.44 2.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.108 . . . . 0.0 110.361 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.486 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.67 -31.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 13' ' ' NLE . 52.3 mmm-85 -64.72 -41.54 95.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 110.289 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -87.51 -16.02 35.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.419 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 31.3 mt-10 -99.25 -2.61 36.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.338 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.46 59.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.334 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.419 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.61 -53.21 6.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -39.12 -55.37 1.63 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.41 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.81 -70.25 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.428 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.52 -29.62 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.94 -73.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.623 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.41 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.56 -24.18 7.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.432 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.7 OUTLIER -65.55 -42.35 92.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.428 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -58.45 -17.82 23.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.127 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -104.5 -44.59 4.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.357 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.493 ' C ' ' CD1' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -55.63 -29.75 59.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mm-40 -91.79 -29.93 16.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 110.345 179.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.5 pp -43.04 145.04 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.6 t0 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 173.16 -34.25 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 87.9 m -67.43 -63.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.432 ' CB ' HD11 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.56 -35.68 65.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 109.536 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.13 -105.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.488 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.5 mt 24.33 -130.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER 37.59 -94.27 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.9 pt-20 -49.12 -35.93 17.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.6 t -73.54 -60.08 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.47 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 47.7 mt -46.31 -36.24 6.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 13' ' ' NLE . 3.6 mt-10 -82.87 -55.39 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.236 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.481 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -44.44 -29.84 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.256 -179.906 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.481 ' N ' ' C ' ' A' ' 13' ' ' NLE . 43.0 mmm-85 -67.35 -45.14 77.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.257 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -82.5 -17.19 46.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.425 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 56.1 mt-10 -97.01 -5.86 36.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.254 -179.903 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.78 64.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.456 1.098 . . . . 0.0 110.25 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.425 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -80.06 -52.7 7.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.98 -55.59 1.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.355 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.416 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.91 -70.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.295 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.5 -28.97 2.44 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -66.83 -73.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.694 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.416 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -51.81 -22.55 3.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.903 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.47 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -67.63 -40.71 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.5 mtt180 -62.38 -14.61 42.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.493 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 mptp? -107.51 -40.08 5.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.631 1.207 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.503 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -50.09 -25.34 3.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 179.917 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.458 ' O ' ' CG1' ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.493 ' CG ' ' O ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -83.16 -25.12 32.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.27 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.497 ' CD2' ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.458 ' CG1' ' O ' ' A' ' 30' ' ' NLE . 1.9 pp -42.69 153.67 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.477 1.111 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.8 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.24 -34.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.391 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.6 m -67.51 -63.43 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.406 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.77 -35.58 65.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.064 . . . . 0.0 109.598 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.24 -105.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.495 1.122 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.4 mt 24.33 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 109.27 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.48 -94.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.4 pt-20 -48.17 -31.73 6.1 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.361 1.038 . . . . 0.0 110.379 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 t -78.67 -62.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.8 mt -46.2 -35.38 5.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' ARG . 3.0 mt-10 -80.39 -60.66 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.475 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.03 -33.72 5.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.399 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' GLU . 10.2 mmt85 -66.27 -36.97 84.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.915 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -88.82 -17.78 29.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.327 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.441 ' N ' ' O ' ' A' ' 13' ' ' NLE . 54.1 mt-10 -101.39 0.24 36.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 110.357 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -68.72 62.76 0.11 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.421 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.56 -52.54 5.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 109.354 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.408 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.3 OUTLIER -38.9 -52.37 1.76 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 110.229 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.3 tp10 -48.52 -74.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.294 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -46.51 -25.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.414 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -70.71 -67.88 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.637 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.75 -16.27 26.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.922 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -77.34 -18.33 57.52 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.3 mtm180 -71.4 -30.47 66.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.457 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -89.76 -18.83 25.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.499 ' C ' ' CD1' ' A' ' 29' ' ' LEU . 0.1 OUTLIER -84.74 -29.18 25.74 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.454 1.096 . . . . 0.0 109.262 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 23.8 pt-20 -91.89 -26.57 18.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.442 1.089 . . . . 0.0 110.208 -179.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.468 ' C ' HD13 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.4 pp -66.85 -14.21 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.1 t0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.511 ' CD1' ' N ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -176.55 -36.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 109.326 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.501 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m -66.85 -64.28 0.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.408 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.93 -35.89 62.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 1.115 . . . . 0.0 109.652 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.594 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.91 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.082 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.594 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.7 mmp_? 37.33 -94.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 7' ' ' LEU . 6.3 pt-20 -49.17 -36.8 20.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.378 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.4 t -72.67 -59.9 2.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.589 1.181 . . . . 0.0 109.279 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.427 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 45.0 mt -44.04 -35.15 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.3 mt-10 -85.77 -51.86 6.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 110.353 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.412 ' HE2' ' N ' ' A' ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -56.64 -31.93 64.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 109.352 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 12' ' ' GLU . 2.0 mmp_? -69.4 -42.91 74.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -80.91 -10.36 59.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 1.18 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.422 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 79.8 mt-10 -107.84 -8.59 15.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.208 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.31 59.8 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.176 -179.832 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.95 -43.29 18.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.422 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.55 -54.62 9.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.413 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.86 -70.11 0.11 Allowed 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.468 1.105 . . . . 0.0 110.213 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.8 -29.8 3.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.086 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.27 -73.28 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.592 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.413 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.23 -27.72 23.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.921 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.428 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.8 OUTLIER -60.14 -39.27 85.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.2 mtt85 -62.81 -14.5 46.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.412 ' NZ ' ' HB3' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -96.03 -25.95 15.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 109.306 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.428 ' CD2' ' HA ' ' A' ' 26' ' ' ASN . 0.4 OUTLIER -81.86 -22.74 36.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.436 1.085 . . . . 0.0 109.239 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -102.47 -20.69 14.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.337 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.9 pp -50.38 -35.47 12.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.388 1.055 . . . . 0.0 109.271 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.517 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.46 -36.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 179.947 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.517 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.8 m -66.83 -64.16 0.91 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 1.157 . . . . 0.0 110.405 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.415 ' CB ' HD13 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.81 -36.09 62.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.72 -105.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.1 mt 24.09 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.405 1.066 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.471 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 1.2 mmt180 37.0 -95.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -47.47 -28.78 2.33 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.433 1.083 . . . . 0.0 110.282 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.4 t -82.26 -63.56 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.471 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.5 pp -46.54 -29.74 1.93 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.241 -179.926 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.424 ' N ' HD11 ' A' ' 11' ' ' LEU . 2.6 mt-10 -86.82 -55.07 4.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.459 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -46.67 -33.4 4.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 42.3 mmm-85 -66.21 -38.47 88.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -88.76 -13.83 38.59 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 13' ' ' NLE . 43.7 mt-10 -103.84 -1.53 27.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.257 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER -68.81 63.85 0.12 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.927 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.422 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -79.39 -53.42 6.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.365 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.86 -55.05 1.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.411 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.82 -71.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.269 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.54 -28.74 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.1 -72.87 0.14 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.525 1.141 . . . . 0.0 109.677 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.411 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.77 -32.87 45.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 179.913 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.472 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -56.5 -31.48 64.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 30' ' ' NLE . 1.8 mtt180 -70.33 -19.74 63.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.197 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.497 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -100.66 -43.7 6.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.501 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -50.72 -24.39 3.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.443 ' CG ' ' O ' ' A' ' 27' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.497 ' CG ' ' O ' ' A' ' 28' ' ' LYS . 0.7 OUTLIER -82.35 -25.48 33.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.264 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.471 ' N ' ' HG3' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.4 pp -45.15 -35.36 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 0.0 109.362 179.938 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.435 1.084 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.519 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -36.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.389 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.519 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m -66.62 -64.26 0.89 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.466 ' CB ' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.24 -35.78 61.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 0.0 109.661 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.5 mt -63.94 -105.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.5 mt 24.1 -130.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.424 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.35 -94.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.462 1.101 . . . . 0.0 110.257 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.5 pt-20 -48.69 -36.21 15.67 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.561 1.163 . . . . 0.0 110.392 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.0 t -72.61 -62.97 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 49.8 mt -46.32 -35.21 5.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 13' ' ' NLE . 1.8 mt-10 -80.68 -58.64 3.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.488 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -43.19 -30.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.488 ' N ' ' C ' ' A' ' 13' ' ' NLE . 43.8 mmm-85 -66.19 -47.14 74.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -82.03 -14.04 56.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.386 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 18.9 mt-10 -98.28 -7.19 29.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.568 1.168 . . . . 0.0 110.255 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.86 63.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.573 1.17 . . . . 0.0 110.339 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.424 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.418 ' N ' ' HG ' ' A' ' 19' ' ' 2ML . . . -85.69 -52.04 6.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -55.88 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.18 -69.99 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.424 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.75 -30.62 4.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.84 -73.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.54 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.86 -29.84 30.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.587 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.7 OUTLIER -57.12 -40.63 77.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.206 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.424 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 3.6 mtm180 -64.54 -12.08 41.03 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.582 1.176 . . . . 0.0 110.319 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -101.44 -54.33 2.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.468 ' HA ' ' CD2' ' A' ' 32' ' ' 2ML . 0.9 OUTLIER -52.75 -22.54 5.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.468 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.469 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -91.99 -27.02 18.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.315 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.469 ' N ' ' HG3' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.0 pp -51.89 -32.58 14.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.16 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.513 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.52 -37.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.26 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.513 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m -66.98 -64.13 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 110.428 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.93 -36.04 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.621 1.201 . . . . 0.0 109.632 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.77 -105.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.403 1.064 . . . . 0.0 109.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.44 -94.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.343 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.504 ' N ' ' O ' ' A' ' 7' ' ' LEU . 9.4 pt-20 -49.17 -36.04 18.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.402 1.064 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -73.28 -60.27 2.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.64 -36.54 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -82.98 -54.73 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.483 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -44.91 -29.27 0.78 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.483 ' N ' ' C ' ' A' ' 13' ' ' NLE . 20.6 mmm180 -67.61 -46.63 72.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -79.65 -19.4 49.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.65 1.219 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.417 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 72.7 mt-10 -98.22 -3.63 37.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.102 . . . . 0.0 110.307 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER -67.63 67.92 0.1 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.392 1.057 . . . . 0.0 110.265 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.405 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.38 -53.13 13.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.275 -179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.417 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.5 OUTLIER -38.88 -55.53 1.51 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.28 -69.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.302 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.53 -29.56 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -73.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.612 179.887 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.45 -22.87 5.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.367 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.462 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -65.38 -37.8 88.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.377 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.419 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtm-85 -71.21 -8.88 56.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.95 -53.0 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.462 ' CD2' ' HA ' ' A' ' 26' ' ' ASN . 1.1 pp -55.42 -21.96 18.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -107.32 -18.04 13.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.123 . . . . 0.0 110.268 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -74.89 113.18 13.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 0.0 109.36 179.884 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.8 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.375 -0.602 . . . . 0.0 109.375 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.534 ' C ' ' CD2' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -175.6 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.275 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.402 ' O ' ' N ' ' A' ' 6' ' ' LEU . 17.4 m -67.15 -63.9 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.406 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -74.32 -35.82 63.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.576 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.12 -105.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.269 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.11 -130.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.0 mmp_? 37.55 -95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.409 1.068 . . . . 0.0 110.249 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 7' ' ' LEU . 14.4 pt-20 -48.07 -28.76 3.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.9 t -82.18 -63.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.47 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 1.2 pp -46.77 -27.24 1.14 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.421 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 mt-10 -89.54 -54.93 3.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.43 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.09 -31.62 3.53 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.501 1.125 . . . . 0.0 109.331 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' ' C ' ' A' ' 13' ' ' NLE . 44.9 mmm-85 -64.72 -44.07 91.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.64 -15.27 42.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.429 ' N ' ' O ' ' A' ' 13' ' ' NLE . 22.5 mt-10 -98.19 -5.48 33.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.377 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -68.84 63.41 0.11 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.506 1.129 . . . . 0.0 110.339 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.423 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -69.14 -54.12 16.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.413 ' O ' ' CB ' ' A' ' 24' ' ' HIS . 0.3 OUTLIER -40.07 -54.06 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.377 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.429 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 2.9 mm-40 -49.0 -70.57 0.09 Allowed 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.467 1.104 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.446 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -49.8 -23.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.375 1.047 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -67.09 -72.15 0.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.528 1.142 . . . . 0.0 109.615 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.429 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.18 -29.02 20.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.35 -16.15 52.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.0 mtm180 -92.01 -11.16 36.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -112.25 -57.12 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 1.081 . . . . 0.0 109.18 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . . . . . . . . . 1.9 pp -51.25 -23.89 3.91 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.406 ' HG2' ' N ' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.485 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.1 OUTLIER -86.26 -24.71 25.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 110.241 -179.891 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.485 ' N ' ' HG3' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.6 pp -51.87 141.39 5.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.513 ' CD1' ' N ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -176.56 -36.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.377 1.048 . . . . 0.0 109.309 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.505 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m -66.99 -64.3 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.38 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.73 -36.04 62.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.86 -105.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.226 -179.9 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.01 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.466 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER 37.65 -95.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.895 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 pt-20 -48.49 -28.52 3.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.527 1.142 . . . . 0.0 110.235 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.8 t -82.97 -63.89 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 109.361 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.466 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.5 pp -44.96 -29.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 179.862 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.435 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 -88.02 -53.48 4.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.422 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.422 ' N ' ' HD3' ' A' ' 13' ' ' NLE . . . -52.29 -35.31 50.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' GLU . 40.7 mmm-85 -70.47 -41.24 73.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -73.8 -23.15 59.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 82.2 mt-10 -90.59 -21.19 21.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.332 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.66 71.2 0.08 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.449 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -70.77 -52.42 20.83 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.602 1.189 . . . . 0.0 109.326 179.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -41.53 -52.07 3.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.427 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 4.5 mm-40 -49.89 -71.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.13 -27.93 1.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -67.85 -74.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.427 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.45 -23.38 6.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.49 -32.57 73.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.76 -3.78 54.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.507 1.129 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -110.64 -59.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.356 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.407 ' HA ' ' CD1' ' A' ' 32' ' ' 2ML . 4.6 pp -49.65 -25.03 2.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.406 ' HG2' ' N ' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.488 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -81.28 -24.82 37.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.488 ' N ' ' HG3' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -55.13 150.05 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.136 . . . . 0.0 109.219 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.8 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.94 -33.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.1 m -67.52 -63.35 1.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.393 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.65 -35.65 65.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.603 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -64.1 -105.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.346 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.29 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.67 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.506 ' N ' ' O ' ' A' ' 7' ' ' LEU . 10.2 pt-20 -49.45 -37.46 26.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -71.87 -58.87 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 44.7 mt -44.96 -36.95 3.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 109.246 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.0 mt-10 -83.54 -52.24 6.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.447 ' HE2' ' N ' ' A' ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -52.11 -33.16 38.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.503 ' O ' ' CD2' ' A' ' 19' ' ' 2ML . 18.7 mmt85 -70.32 -47.45 61.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.75 -21.24 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 84.1 mt-10 -98.14 -14.36 20.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 -179.917 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ALA . 7.3 tt0 -85.77 77.23 9.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.171 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.503 ' CD2' ' O ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.17 -54.9 4.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.44 1.087 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.13 -54.79 1.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.426 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.51 -70.6 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.52 -29.63 2.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.217 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.08 -73.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.561 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.426 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.34 -27.02 13.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 109.26 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.463 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -62.95 -27.16 69.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 0.0 109.228 -179.898 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -75.26 -14.33 60.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.243 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 mptp? -108.88 -42.66 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.504 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.3 OUTLIER -52.86 -22.83 5.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.436 1.085 . . . . 0.0 109.231 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.452 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.487 ' CG ' ' O ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -92.26 -25.46 18.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.39 1.056 . . . . 0.0 110.312 -179.934 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.474 ' N ' ' HG3' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.8 pp -54.2 142.47 7.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.421 1.076 . . . . 0.0 109.342 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.455 1.097 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.0 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.87 -33.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.281 -179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.8 m -67.41 -63.35 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.449 1.093 . . . . 0.0 110.359 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.428 ' CB ' HD13 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.67 -35.66 65.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.537 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.1 -105.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.216 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.49 -130.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 10.3 mmp_? 37.43 -94.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.5 pt-20 -48.19 -31.2 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 110.337 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 18.0 t -78.94 -63.2 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.349 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 49.8 mt -46.26 -34.86 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.592 1.182 . . . . 0.0 109.321 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.5 mt-10 -81.63 -54.06 5.72 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.385 1.053 . . . . 0.0 110.333 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.475 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -53.31 -36.48 61.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 12' ' ' GLU . 15.5 mmm180 -67.56 -27.62 67.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.888 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -95.02 -14.63 24.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.422 ' N ' ' O ' ' A' ' 13' ' ' NLE . 40.9 mt-10 -106.27 -2.1 22.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.18 61.56 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.946 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.48 -45.58 11.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.421 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -40.79 -57.29 1.97 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.435 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.74 -72.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.28 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.45 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.62 -24.86 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.354 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -78.15 -56.01 4.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.571 1.169 . . . . 0.0 109.472 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.435 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.82 -2.42 23.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.471 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m-80 -90.18 -17.37 27.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.249 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.45 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.1 mtt180 -84.91 -14.34 48.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.5 -48.13 5.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.453 ' CD2' ' HA ' ' A' ' 26' ' ' ASN . 0.9 OUTLIER -54.47 -23.91 18.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.385 1.053 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.31 -20.41 13.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.9 pp -50.21 -31.62 8.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 t0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.508 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.6 -36.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.265 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.508 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.8 m -66.89 -64.16 0.91 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 110.44 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.429 ' CB ' HD13 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.82 -36.37 62.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.555 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.38 -105.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.0 mt 24.01 -130.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.469 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER 37.28 -95.15 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 179.919 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.1 pt-20 -47.45 -28.88 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 2.9 t -82.2 -63.69 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.469 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.5 pp -46.24 -29.27 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.429 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.0 mt-10 -87.13 -56.35 3.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.451 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.91 -34.44 9.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.419 1.074 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' O ' ' A' ' 12' ' ' GLU . 42.8 mmm-85 -65.91 -34.36 77.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -92.47 -14.84 27.89 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.428 1.08 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.442 ' N ' ' O ' ' A' ' 13' ' ' NLE . 52.5 mt-10 -104.14 0.49 29.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER -69.55 59.92 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.287 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.421 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -74.49 -51.16 15.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.36 -53.71 5.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.402 1.064 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -50.04 -67.55 0.25 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.489 1.118 . . . . 0.0 110.22 -179.919 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -49.56 -28.51 5.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 109.358 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -73.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.667 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.41 -22.54 7.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -64.29 -46.15 84.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -59.48 -28.85 67.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.205 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 tmmm? -70.43 -62.61 1.32 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.389 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.465 ' HA ' ' CD2' ' A' ' 32' ' ' 2ML . 4.6 pp -57.45 -20.42 30.41 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -81.1 -32.81 33.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.365 179.921 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.465 ' CD2' ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.3 pp -50.86 160.18 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.27 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 t70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.41 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.4 m -67.44 -63.26 1.1 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 0.0 110.384 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.468 ' CB ' HD13 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.72 -35.62 65.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.084 . . . . 0.0 109.602 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.16 -105.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.19 -130.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.4 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.5 mmp_? 37.5 -94.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.498 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.6 pt-20 -48.1 -31.15 5.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.901 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . 0.413 ' C ' ' N ' ' A' ' 12' ' ' GLU . 15.5 t -79.12 -63.58 1.09 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.5 mt -43.66 -27.61 0.33 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.583 1.177 . . . . 0.0 109.271 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' ' C ' ' A' ' 10' ' ' VAL . 2.9 mt-10 -81.14 -65.6 0.99 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.541 ' CG ' ' N ' ' A' ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.541 ' N ' ' CG ' ' A' ' 13' ' ' NLE . . . -48.45 -28.65 3.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 13' ' ' NLE . 13.9 mmm180 -65.11 -68.88 0.33 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 110.335 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.35 -13.83 62.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.938 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 13' ' ' NLE . 94.8 mt-10 -95.99 -8.98 32.24 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 110.398 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.411 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.1 OUTLIER -76.46 59.31 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -72.53 -37.48 68.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.347 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.405 ' N ' HE21 ' A' ' 21' ' ' GLN . 0.0 OUTLIER -57.58 -50.35 73.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 1.175 . . . . 0.0 110.317 -179.982 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.432 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.1 -71.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.88 -25.47 1.33 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 109.16 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -67.63 0.48 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.432 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.59 -17.73 35.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.41 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -76.36 -15.51 59.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.076 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -74.89 -30.3 61.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.472 1.108 . . . . 0.0 110.323 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.446 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -90.9 -23.47 20.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.26 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.5 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -78.4 -20.98 49.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -106.12 -22.11 12.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 110.324 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.513 ' CD2' ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.456 ' CD1' ' O ' ' A' ' 29' ' ' LEU . 0.1 OUTLIER -93.66 119.39 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.492 1.12 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.7 t0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 175.85 -35.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.255 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.8 m -67.3 -63.31 1.09 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.464 1.103 . . . . 0.0 110.402 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.72 -35.43 65.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.657 179.881 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.4 -105.8 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 109.374 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.3 mt 24.33 -130.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.351 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.8 mmp_? 37.45 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.62 1.2 . . . . 0.0 110.316 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.502 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.3 pt-20 -48.38 -32.61 7.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.1 t -77.28 -63.02 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 27.3 mt -46.05 -35.22 4.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.388 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.417 ' O ' ' C ' ' A' ' 13' ' ' NLE . 3.1 mt-10 -81.23 -59.75 2.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.521 1.138 . . . . 0.0 110.311 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.42 -32.51 2.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.434 ' N ' ' C ' ' A' ' 13' ' ' NLE . 48.1 mmm-85 -64.48 -41.41 96.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -87.9 -13.97 40.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.415 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 26.6 mt-10 -101.29 -2.09 31.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.73 60.97 0.16 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.401 1.063 . . . . 0.0 110.31 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.415 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -83.38 -52.64 6.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.368 1.043 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.24 -55.48 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.402 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -49.58 -70.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.423 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.91 -27.18 2.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -65.75 -72.7 0.15 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 0.0 109.605 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.402 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.37 -32.57 39.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.403 ' N ' ' HG2' ' A' ' 25' ' ' LYS . 0.6 OUTLIER -57.17 -28.24 62.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.301 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.423 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.9 mtt180 -73.4 -17.14 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.459 ' HD3' ' N ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -90.39 -23.02 21.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.461 ' HA ' ' CD2' ' A' ' 32' ' ' 2ML . 0.4 OUTLIER -83.69 -30.1 27.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.225 -179.931 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -81.76 -28.08 33.46 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.54 1.15 . . . . 0.0 110.255 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.461 ' CD2' ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.2 pp -54.5 151.52 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.142 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.524 ' CD1' ' N ' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -173.76 -38.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.523 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m -66.93 -64.32 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.392 1.057 . . . . 0.0 110.301 -179.893 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.419 ' CB ' HD13 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.02 -35.83 61.95 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 109.55 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -64.06 -105.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.365 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.0 mt 24.28 -130.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.92 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.37 -94.4 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.96 -32.92 7.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -77.82 -62.15 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 50.2 mt -47.0 -34.64 5.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.8 mt-10 -82.49 -53.64 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.598 1.186 . . . . 0.0 110.293 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.485 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -53.41 -37.89 62.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.248 -179.942 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 12' ' ' GLU . 19.9 mmm180 -66.29 -25.93 67.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -96.88 -16.59 20.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 13' ' ' NLE . 39.1 mt-10 -104.53 -0.43 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.334 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.85 63.03 0.2 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -86.65 -46.52 9.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.152 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.407 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.8 OUTLIER -40.28 -57.66 1.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.421 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.6 mm-40 -43.84 -74.91 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 110.243 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.429 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -43.04 -27.33 0.19 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.389 1.056 . . . . 0.0 109.361 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.432 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -75.9 -60.28 2.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 109.596 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.421 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -68.17 -8.12 35.94 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 109.248 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.494 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.2 m-80 -85.19 -19.62 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.429 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.8 mtm180 -77.43 -27.3 52.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.73 -22.88 19.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.5 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -82.68 -23.33 34.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.61 1.194 . . . . 0.0 109.285 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.444 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -94.04 -31.68 14.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.315 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.522 ' CD2' ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 2.0 pp -58.26 136.02 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.128 . . . . 0.0 109.269 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.396 1.06 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.4 t0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.52 -34.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.275 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.0 m -67.59 -63.23 1.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.442 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.51 -36.02 65.69 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 109.598 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.74 -105.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.25 -131.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.409 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.05 -93.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.365 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.509 ' N ' ' O ' ' A' ' 7' ' ' LEU . 4.2 pm0 -48.08 -32.77 7.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 11.2 t -77.49 -62.74 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.1 mt -42.97 -31.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.928 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 15' ' ' ARG . 1.9 mt-10 -88.0 -52.37 5.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 110.231 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.416 ' O ' ' N ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -56.67 -37.97 71.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 12' ' ' GLU . 43.2 mmm-85 -67.32 -30.3 70.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 110.315 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.58 -18.0 27.42 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.416 ' N ' ' O ' ' A' ' 13' ' ' NLE . 87.3 mt-10 -101.72 -6.3 23.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.9 OUTLIER -68.91 63.31 0.12 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.949 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.29 -48.55 8.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.399 1.062 . . . . 0.0 109.316 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.411 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -38.8 -57.47 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.307 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.41 -72.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 110.375 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.22 -25.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.447 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.86 -56.16 4.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 109.618 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.83 -2.48 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.0 OUTLIER -90.06 -22.42 21.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.936 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtt180 -75.48 -18.96 59.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.98 -33.38 10.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.337 1.023 . . . . 0.0 109.227 -179.902 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.455 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -69.42 -15.13 63.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.231 -179.908 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -106.02 -19.37 13.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.568 1.167 . . . . 0.0 110.217 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.461 ' CD2' ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.41 ' CD1' ' O ' ' A' ' 29' ' ' LEU . 0.1 OUTLIER -89.25 -23.82 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.217 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.408 1.067 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.516 ' CD2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -37.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.437 1.085 . . . . 0.0 109.291 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.516 ' N ' ' CD2' ' A' ' 2' ' ' LEU . 2.7 m -66.98 -64.04 0.94 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.363 -179.892 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.25 -35.61 61.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.604 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -64.18 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.8 mt 24.18 -130.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 12.0 mmp_? 37.3 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.168 . . . . 0.0 110.331 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.499 ' N ' ' O ' ' A' ' 7' ' ' LEU . 8.4 pt-20 -48.92 -36.94 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.597 1.186 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.4 t -73.23 -58.78 4.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.4 mt -46.31 -36.66 6.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.381 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.6 mt-10 -83.33 -54.45 4.99 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.93 -34.65 9.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' GLU . 14.0 mmm180 -67.38 -38.93 85.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.34 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.77 -1.67 57.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' NLE . 55.5 mt-10 -114.68 -6.16 12.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -68.81 65.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.215 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.406 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -80.59 -50.01 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.411 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.6 OUTLIER -38.93 -57.02 1.3 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.516 1.135 . . . . 0.0 110.228 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.438 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -43.51 -73.53 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 1.172 . . . . 0.0 110.239 -179.918 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -44.73 -25.42 0.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . 0.415 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.64 -56.09 4.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.579 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.438 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -74.06 -2.31 23.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.474 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m-80 -90.58 -17.7 26.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.493 1.12 . . . . 0.0 109.358 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.4 mtt180 -80.67 -20.48 42.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.261 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.14 -26.74 14.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 -179.954 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.498 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -75.22 -15.48 60.54 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.461 1.101 . . . . 0.0 109.363 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.474 ' C ' HD11 ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 8.2 pt-20 -99.52 -30.68 12.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 110.27 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.544 ' CD2' ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . 0.493 ' CD1' ' O ' ' A' ' 29' ' ' LEU . 0.1 OUTLIER -102.79 66.31 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . 0.533 ' C ' ' CD2' ' A' ' 2' ' ' LEU . 0.0 OUTLIER -175.75 -37.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.38 1.05 . . . . 0.0 109.316 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 17.7 m -66.5 -63.18 1.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.435 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -75.67 -33.8 60.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.068 . . . . 0.0 109.574 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.601 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.7 mt -66.02 -106.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.601 ' C ' ' O ' ' A' ' 6' ' ' LEU . 59.6 mt 24.05 -130.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.2 mmp_? 37.45 -94.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 110.216 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.503 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.4 pt-20 -48.36 -34.02 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.7 t -75.62 -62.98 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.39 1.057 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.5 mt -46.12 -35.45 4.99 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 -80.36 -57.15 3.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.443 ' O ' ' N ' ' A' ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.43 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.78 -32.14 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 179.917 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' C ' ' A' ' 13' ' ' NLE . 45.8 mmm-85 -67.84 -41.33 83.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.249 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -89.29 -2.11 58.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.42 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 37.9 mt-10 -112.8 -8.28 13.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.867 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.61 59.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 110.379 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.416 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.47 -43.72 18.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.42 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.13 -54.65 8.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.425 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.9 -70.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.58 1.175 . . . . 0.0 110.304 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.82 -30.02 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.614 1.196 . . . . 0.0 109.385 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.0 -73.29 0.14 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.418 1.074 . . . . 0.0 109.545 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.425 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.61 -22.21 4.78 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.501 ' O ' ' CB ' ' A' ' 30' ' ' NLE . 0.8 OUTLIER -68.98 -44.01 73.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.351 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . 0.404 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.8 mtm180 -62.41 -29.06 70.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.424 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.2 OUTLIER -84.97 -63.63 1.3 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.226 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.448 ' HA ' ' CD1' ' A' ' 32' ' ' 2ML . 1.5 pp -50.23 -25.14 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.501 ' CB ' ' O ' ' A' ' 26' ' ' ASN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.441 ' O ' ' CB2' ' A' ' 32' ' ' 2ML . 1.3 mt-10 -77.22 -31.12 54.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.461 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.9 pp -90.93 153.6 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.0 t70 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER 171.21 -33.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.351 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.6 m -67.56 -63.34 1.08 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.379 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.61 -35.85 65.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.592 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.84 -105.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.592 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.1 mt 24.21 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.543 1.152 . . . . 0.0 109.439 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.451 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.1 mmt85 37.25 -95.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.59 1.181 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.71 -28.69 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.416 1.072 . . . . 0.0 110.326 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -82.75 -64.28 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.234 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.451 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.6 pp -45.08 -29.84 0.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.7 mt-10 -87.63 -53.65 4.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.48 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.417 ' N ' ' HD3' ' A' ' 13' ' ' NLE . . . -47.52 -31.8 4.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.41 ' N ' ' C ' ' A' ' 13' ' ' NLE . 38.1 mmm-85 -71.21 -36.27 71.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.883 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -85.17 -19.82 31.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 8.9 mt-10 -92.11 -13.54 30.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.251 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.23 66.07 0.11 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.258 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.445 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -89.44 -58.85 2.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.577 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.44 -31.07 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.98 -71.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -51.11 -22.45 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 109.372 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -66.16 -69.94 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 109.575 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 1.6 pttm -52.73 -32.27 42.2 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.409 ' O ' ' N ' ' A' ' 30' ' ' NLE . 0.5 OUTLIER -59.92 -31.41 69.81 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.73 -26.55 67.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . 0.43 ' HD3' ' CD1' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -93.56 -27.38 16.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.245 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.493 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -82.66 -25.8 32.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . 0.409 ' N ' ' O ' ' A' ' 26' ' ' ASN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.41 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -90.16 -31.79 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.602 ' CD2' ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.2 pp -57.44 145.31 8.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.27 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.3 t0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.7 pp 179.0 -36.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.3 m -67.29 -63.16 1.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.46 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' DPN . . . . . 0.43 ' CB ' HD11 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.63 -35.59 65.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.537 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.25 -105.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.9 mt 24.45 -130.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' ARG . . . . . 0.471 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 2.6 mmp_? 37.48 -95.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.566 1.166 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 13' ' ' NLE . 11.2 pt-20 -47.17 -29.99 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 45.2 t -81.25 -64.04 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.473 1.108 . . . . 0.0 109.233 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.471 ' HG ' ' CA ' ' A' ' 8' ' ' ARG . 1.4 pp -46.05 -28.36 1.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.419 ' N ' HD13 ' A' ' 11' ' ' LEU . 4.8 mt-10 -89.3 -53.61 4.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' NLE . . . . . 0.5 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -52.94 -35.98 59.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.408 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' ARG . . . . . 0.414 ' N ' ' O ' ' A' ' 12' ' ' GLU . 13.9 mmm180 -68.52 -34.67 76.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.526 1.141 . . . . 0.0 110.321 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.79 -15.65 41.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 67.1 mt-10 -103.64 -7.73 20.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.601 1.188 . . . . 0.0 110.231 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.9 OUTLIER -68.3 65.01 0.1 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' 2ML . . . . . 0.447 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -89.39 -58.69 2.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLN . . . . . 0.578 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.37 -31.61 0.06 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.549 1.156 . . . . 0.0 110.261 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -67.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.389 179.95 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -55.75 -19.24 10.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -69.98 -69.31 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.606 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -54.91 -29.24 55.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' ASN . . . . . 0.415 ' ND2' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -62.27 -22.81 66.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.118 . . . . 0.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -76.29 -20.34 57.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.919 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.66 -35.88 7.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LEU . . . . . 0.502 ' CD1' ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -64.67 -15.38 61.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.541 1.151 . . . . 0.0 109.307 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -95.0 -34.72 12.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.331 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' 2ML . . . . . 0.451 ' CD2' ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.8 pp -43.72 -38.48 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.889 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.638 ' O ' HD23 ' A' ' 2' ' ' LEU . 4.0 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.638 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.09 -33.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.395 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.4 m . . . . . 0 C--N 1.326 -0.414 0 O-C-N 124.514 1.134 . . . . 0.0 110.515 179.906 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.571 -0.529 . . . . 0.0 109.571 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.08 -105.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.29 -130.57 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.107 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 37.27 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 pt-20 -48.17 -33.27 8.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.7 t -76.75 -62.7 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.576 1.172 . . . . 0.0 109.248 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 55.5 mt -46.26 -35.33 5.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.363 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.108 . . . . 0.0 110.361 179.936 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 52.3 mmm-85 -64.72 -41.54 95.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 110.289 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.51 -16.02 35.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -99.25 -2.61 36.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.338 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.334 179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -39.12 -55.37 1.63 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.41 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.81 -70.25 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.428 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.52 -29.62 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.94 -73.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.623 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.41 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.56 -24.18 7.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -65.55 -42.35 92.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.428 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -58.45 -17.82 23.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.127 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.413 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.357 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.456 ' O ' HD23 ' A' ' 2' ' ' LEU . 22.6 t0 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.456 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER 173.16 -34.25 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.468 179.953 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.536 -0.542 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.13 -105.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.488 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.5 mt 24.33 -130.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER 37.59 -94.27 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.9 pt-20 -49.12 -35.93 17.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.6 t -73.54 -60.08 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.476 HD12 ' HB3' ' A' ' 7' ' ' LEU . 47.7 mt -46.31 -36.24 6.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.236 -179.934 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 43.0 mmm-85 -67.35 -45.14 77.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.257 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -82.5 -17.19 46.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 109.295 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 56.1 mt-10 -97.01 -5.86 36.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.254 -179.903 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.456 1.098 . . . . 0.0 110.25 179.985 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -38.98 -55.59 1.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.355 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.416 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.91 -70.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.295 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.5 -28.97 2.44 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -66.83 -73.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.694 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.416 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -51.81 -22.55 3.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.903 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -67.63 -40.71 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.5 mtt180 -62.38 -14.61 42.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.412 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 1.4 mptp? . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.631 1.207 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.8 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.24 -34.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.391 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.6 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.406 179.956 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.598 -0.519 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.24 -105.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.495 1.122 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.4 mt 24.33 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 109.27 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.48 -94.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.4 pt-20 -48.17 -31.73 6.1 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.361 1.038 . . . . 0.0 110.379 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 t -78.67 -62.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.8 mt -46.2 -35.38 5.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' ARG . 3.0 mt-10 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.399 -0.593 . . . . 0.0 109.399 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' GLU . 10.2 mmt85 -66.27 -36.97 84.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.915 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.82 -17.78 29.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.327 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.407 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 54.1 mt-10 -101.39 0.24 36.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 110.357 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.327 -0.406 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.407 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.3 OUTLIER -38.9 -52.37 1.76 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 110.229 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.3 tp10 -48.52 -74.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.294 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -46.51 -25.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' HIS . . . . . 0.414 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -70.71 -67.88 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.637 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.75 -16.27 26.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.922 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -77.34 -18.33 57.52 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.3 mtm180 -71.4 -30.47 66.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.498 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.1 t0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 1.006 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.55 -36.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 109.326 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 3' ' ' THR . . . . . 1.006 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.408 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.652 -0.499 . . . . 0.0 109.652 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.594 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.91 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.082 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.594 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.7 mmp_? 37.33 -94.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 7' ' ' LEU . 6.3 pt-20 -49.17 -36.8 20.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.378 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.4 t -72.67 -59.9 2.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.589 1.181 . . . . 0.0 109.279 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.427 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 45.0 mt -44.04 -35.15 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.3 mt-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 110.353 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 12' ' ' GLU . 2.0 mmp_? -69.4 -42.91 74.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -80.91 -10.36 59.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 1.18 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.422 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 79.8 mt-10 -107.84 -8.59 15.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.208 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.176 -179.832 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.422 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.55 -54.62 9.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.413 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.86 -70.11 0.11 Allowed 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.468 1.105 . . . . 0.0 110.213 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.8 -29.8 3.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.086 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.27 -73.28 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.592 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.413 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.23 -27.72 23.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.921 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -60.14 -39.27 85.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.2 mtt85 -62.81 -14.5 46.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.411 ' HB3' ' NZ ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 109.306 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 1.019 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.46 -36.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 3' ' ' THR . . . . . 1.019 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.551 1.157 . . . . 0.0 110.405 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.584 -0.525 . . . . 0.0 109.584 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.72 -105.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.1 mt 24.09 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.405 1.066 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.47 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 1.2 mmt180 37.0 -95.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -47.47 -28.78 2.33 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.433 1.083 . . . . 0.0 110.282 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.4 t -82.26 -63.56 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.841 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.54 -29.74 1.93 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.241 -179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.841 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.6 mt-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 42.3 mmm-85 -66.21 -38.47 88.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.76 -13.83 38.59 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 109.364 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -103.84 -1.53 27.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.257 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.365 -0.605 . . . . 0.0 109.365 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.86 -55.05 1.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.411 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.82 -71.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.269 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.54 -28.74 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.1 -72.87 0.14 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.525 1.141 . . . . 0.0 109.677 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.411 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.77 -32.87 45.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 179.913 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.416 ' N ' ' HG2' ' A' ' 25' ' ' LYS . 0.6 OUTLIER -56.5 -31.48 64.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.8 mtt180 -70.33 -19.74 63.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.197 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.429 ' HB3' ' NZ ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 1.02 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -36.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.389 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 3' ' ' THR . . . . . 1.02 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 179.931 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.661 -0.496 . . . . 0.0 109.661 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.5 mt -63.94 -105.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.5 mt 24.1 -130.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.424 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.35 -94.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.462 1.101 . . . . 0.0 110.257 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.5 pt-20 -48.69 -36.21 15.67 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.561 1.163 . . . . 0.0 110.392 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.0 t -72.61 -62.97 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.441 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.32 -35.21 5.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 110.283 179.975 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 43.8 mmm-85 -66.19 -47.14 74.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -82.03 -14.04 56.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.386 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -98.28 -7.19 29.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.568 1.168 . . . . 0.0 110.255 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.573 1.17 . . . . 0.0 110.339 -179.946 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -55.88 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.18 -69.99 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.424 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.75 -30.62 4.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.84 -73.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.54 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.86 -29.84 30.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.587 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.7 OUTLIER -57.12 -40.63 77.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.206 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.424 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 3.6 mtm180 -64.54 -12.08 41.03 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.582 1.176 . . . . 0.0 110.319 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 1.013 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.52 -37.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.26 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 3' ' ' THR . . . . . 1.013 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 110.428 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.77 -105.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.403 1.064 . . . . 0.0 109.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.44 -94.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.343 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.504 ' N ' ' O ' ' A' ' 7' ' ' LEU . 9.4 pt-20 -49.17 -36.04 18.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.402 1.064 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -73.28 -60.27 2.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.64 -36.54 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.974 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 mmm180 -67.61 -46.63 72.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -79.65 -19.4 49.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.65 1.219 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 72.7 mt-10 -98.22 -3.63 37.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.102 . . . . 0.0 110.307 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.392 1.057 . . . . 0.0 110.265 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -38.88 -55.53 1.51 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.28 -69.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.302 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.53 -29.56 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -73.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.612 179.887 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.45 -22.87 5.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.367 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -37.8 88.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.377 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.419 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtm-85 -71.21 -8.88 56.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.8 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.375 -0.602 . . . . 0.0 109.375 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.896 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.6 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.275 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 3' ' ' THR . . . . . 0.896 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.4 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.406 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.8 t60 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.576 -0.528 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.12 -105.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.269 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.11 -130.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.467 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.0 mmp_? 37.55 -95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.409 1.068 . . . . 0.0 110.249 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 7' ' ' LEU . 14.4 pt-20 -48.07 -28.76 3.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.9 t -82.18 -63.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.819 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.2 pp -46.77 -27.24 1.14 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.819 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 mt-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 44.9 mmm-85 -64.72 -44.07 91.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.64 -15.27 42.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.5 mt-10 -98.19 -5.48 33.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.377 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.506 1.129 . . . . 0.0 110.339 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.413 ' O ' ' CB ' ' A' ' 24' ' ' HIS . 0.3 OUTLIER -40.07 -54.06 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.377 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.429 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 2.9 mm-40 -49.0 -70.57 0.09 Allowed 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.467 1.104 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.446 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -49.8 -23.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.375 1.047 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' HIS . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -67.09 -72.15 0.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.528 1.142 . . . . 0.0 109.615 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.429 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.18 -29.02 20.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.35 -16.15 52.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.0 mtm180 -92.01 -11.16 36.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.43 1.081 . . . . 0.0 109.18 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 1.008 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.56 -36.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.377 1.048 . . . . 0.0 109.309 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 3' ' ' THR . . . . . 1.008 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.38 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.86 -105.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.226 -179.9 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.01 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER 37.65 -95.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.895 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 pt-20 -48.49 -28.52 3.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.527 1.142 . . . . 0.0 110.235 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.8 t -82.97 -63.89 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 109.361 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.837 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -44.96 -29.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 179.862 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.837 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.1 mt-10 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' GLU . 40.7 mmm-85 -70.47 -41.24 73.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -73.8 -23.15 59.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 82.2 mt-10 -90.59 -21.19 21.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.332 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 179.984 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -41.53 -52.07 3.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.427 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 4.5 mm-40 -49.89 -71.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.13 -27.93 1.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -67.85 -74.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.427 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.45 -23.38 6.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.49 -32.57 73.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.76 -3.78 54.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.507 1.129 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.356 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.563 ' O ' HD23 ' A' ' 2' ' ' LEU . 21.8 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.563 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.94 -33.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.1 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.393 179.957 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -64.1 -105.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.346 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.29 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.67 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.506 ' N ' ' O ' ' A' ' 7' ' ' LEU . 10.2 pt-20 -49.45 -37.46 26.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -71.87 -58.87 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 11' ' ' LEU . 44.7 mt -44.96 -36.95 3.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 109.246 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.0 mt-10 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.413 ' N ' ' O ' ' A' ' 12' ' ' GLU . 18.7 mmt85 -70.32 -47.45 61.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.75 -21.24 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 84.1 mt-10 -98.14 -14.36 20.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 -179.917 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ALA . 37.5 tt0 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.171 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.13 -54.79 1.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.426 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.51 -70.6 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.52 -29.63 2.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.217 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.08 -73.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.561 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.426 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.34 -27.02 13.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 109.26 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.95 -27.16 69.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 0.0 109.228 -179.898 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -75.26 -14.33 60.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.243 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.408 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 2.4 mptp? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.592 ' O ' HD23 ' A' ' 2' ' ' LEU . 13.0 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.592 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.87 -33.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.281 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.449 1.093 . . . . 0.0 110.359 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.1 -105.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.216 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.49 -130.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 10.3 mmp_? 37.43 -94.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.5 pt-20 -48.19 -31.2 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 110.337 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 18.0 t -78.94 -63.2 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.349 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.405 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.26 -34.86 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.592 1.182 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.5 mt-10 . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.385 1.053 . . . . 0.0 110.333 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 12' ' ' GLU . 15.5 mmm180 -67.56 -27.62 67.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.888 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -95.02 -14.63 24.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.419 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 40.9 mt-10 -106.27 -2.1 22.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -40.79 -57.29 1.97 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.435 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.74 -72.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.28 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.45 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.62 -24.86 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.354 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -78.15 -56.01 4.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.571 1.169 . . . . 0.0 109.472 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.435 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.82 -2.42 23.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.471 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m120 -90.18 -17.37 27.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.249 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.45 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.1 mtt180 -84.91 -14.34 48.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 t0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.6 -36.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.265 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 110.44 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.555 -0.535 . . . . 0.0 109.555 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.38 -105.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.607 ' O ' HG23 ' A' ' 10' ' ' VAL . 71.0 mt 24.01 -130.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER 37.28 -95.15 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 179.919 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.1 pt-20 -47.45 -28.88 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.607 HG23 ' O ' ' A' ' 7' ' ' LEU . 2.9 t -82.2 -63.69 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.842 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.24 -29.27 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.842 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.0 mt-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' O ' ' A' ' 12' ' ' GLU . 42.8 mmm-85 -65.91 -34.36 77.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -92.47 -14.84 27.89 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.428 1.08 . . . . 0.0 109.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 52.5 mt-10 -104.14 0.49 29.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.36 -53.71 5.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.402 1.064 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -50.04 -67.55 0.25 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.489 1.118 . . . . 0.0 110.22 -179.919 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -49.56 -28.51 5.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 109.358 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -73.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.667 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.41 -22.54 7.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -64.29 -46.15 84.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -59.48 -28.85 67.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.205 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 tmmm? . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.389 179.955 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 t70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.41 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.4 m . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 0.0 110.384 -179.956 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.16 -105.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.19 -130.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.4 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.5 mmp_? 37.5 -94.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.498 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.6 pt-20 -48.1 -31.15 5.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.901 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.413 ' C ' ' N ' ' A' ' 12' ' ' GLU . 15.5 t -79.12 -63.58 1.09 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.472 HD12 ' HB3' ' A' ' 7' ' ' LEU . 40.5 mt -43.66 -27.61 0.33 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.583 1.177 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' ' C ' ' A' ' 10' ' ' VAL . 2.9 mt-10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.411 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 13.9 mmm180 -65.11 -68.88 0.33 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.35 -13.83 62.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.938 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 94.8 mt-10 -95.99 -8.98 32.24 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.411 ' N ' ' O ' ' A' ' 14' ' ' ALA . 3.2 mt-30 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.58 -50.35 73.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 1.175 . . . . 0.0 110.317 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.432 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.1 -71.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.88 -25.47 1.33 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 109.16 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -67.63 0.48 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.432 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.59 -17.73 35.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -76.36 -15.51 59.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.076 . . . . 0.0 109.335 179.944 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -74.89 -30.3 61.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.472 1.108 . . . . 0.0 110.323 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.483 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.26 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.7 t0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 175.85 -35.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.255 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.8 m . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.464 1.103 . . . . 0.0 110.402 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.227 0 N-CA-C 109.657 -0.497 . . . . 0.0 109.657 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.4 -105.8 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 109.374 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.3 mt 24.33 -130.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.351 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.8 mmp_? 37.45 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.62 1.2 . . . . 0.0 110.316 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.502 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.3 pt-20 -48.38 -32.61 7.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.1 t -77.28 -63.02 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 27.3 mt -46.05 -35.22 4.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.388 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.521 1.138 . . . . 0.0 110.311 179.933 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 48.1 mmm-85 -64.48 -41.41 96.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.9 -13.97 40.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -101.29 -2.09 31.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.401 1.063 . . . . 0.0 110.31 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.24 -55.48 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.402 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -49.58 -70.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.423 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.91 -27.18 2.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -65.75 -72.7 0.15 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 0.0 109.605 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.402 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.37 -32.57 39.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.403 ' N ' ' HG2' ' A' ' 25' ' ' LYS . 0.6 OUTLIER -57.17 -28.24 62.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.301 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.423 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.9 mtt180 -73.4 -17.14 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.407 ' O ' ' HG2' ' A' ' 28' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 1.032 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -173.76 -38.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 3' ' ' THR . . . . . 1.032 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.392 1.057 . . . . 0.0 110.301 -179.893 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.55 -0.537 . . . . 0.0 109.55 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -64.06 -105.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.365 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.0 mt 24.28 -130.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.92 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.37 -94.4 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.96 -32.92 7.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -77.82 -62.15 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 50.2 mt -47.0 -34.64 5.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.8 mt-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.598 1.186 . . . . 0.0 110.293 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 12' ' ' GLU . 19.9 mmm180 -66.29 -25.93 67.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -96.88 -16.59 20.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.408 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 39.1 mt-10 -104.53 -0.43 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.334 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.408 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.8 OUTLIER -40.28 -57.66 1.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.421 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.6 mm-40 -43.84 -74.91 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 110.243 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.429 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -43.04 -27.33 0.19 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.389 1.056 . . . . 0.0 109.361 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' HIS . . . . . 0.432 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -75.9 -60.28 2.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 109.596 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.421 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -68.17 -8.12 35.94 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 109.248 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.494 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m120 -85.19 -19.62 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.429 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.8 mtm180 -77.43 -27.3 52.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 -179.947 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.4 t0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.52 -34.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.275 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.0 m . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.442 179.982 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.598 -0.519 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.74 -105.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.25 -131.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.409 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.05 -93.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.365 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.509 ' N ' ' O ' ' A' ' 7' ' ' LEU . 4.2 pm0 -48.08 -32.77 7.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.431 ' N ' ' HG2' ' A' ' 9' ' ' GLU . 11.2 t -77.49 -62.74 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.1 mt -42.97 -31.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.928 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 15' ' ' ARG . 1.9 mt-10 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 110.231 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 12' ' ' GLU . 43.2 mmm-85 -67.32 -30.3 70.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 110.315 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.58 -18.0 27.42 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.412 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 87.3 mt-10 -101.72 -6.3 23.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ALA . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.412 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -38.8 -57.47 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.307 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.41 -72.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 110.375 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.22 -25.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' HIS . . . . . 0.447 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.86 -56.16 4.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 109.618 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.83 -2.48 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m120 -90.06 -22.42 21.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtt180 -75.48 -18.96 59.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.337 1.023 . . . . 0.0 109.227 -179.902 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -37.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.437 1.085 . . . . 0.0 109.291 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.363 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.604 -0.517 . . . . 0.0 109.604 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -64.18 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.8 mt 24.18 -130.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 12.0 mmp_? 37.3 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.168 . . . . 0.0 110.331 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.499 ' N ' ' O ' ' A' ' 7' ' ' LEU . 8.4 pt-20 -48.92 -36.94 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.597 1.186 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.4 t -73.23 -58.78 4.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.4 mt -46.31 -36.66 6.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.381 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.6 mt-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' GLU . 14.0 mmm180 -67.38 -38.93 85.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.34 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.77 -1.67 57.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.41 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 55.5 mt-10 -114.68 -6.16 12.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.215 -179.964 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.41 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.6 OUTLIER -38.93 -57.02 1.3 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.516 1.135 . . . . 0.0 110.228 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.438 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -43.51 -73.53 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 1.172 . . . . 0.0 110.239 -179.918 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -44.73 -25.42 0.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' HIS . . . . . 0.415 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.64 -56.09 4.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.579 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.438 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -74.06 -2.31 23.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 26' ' ' ASN . . . . . 0.474 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m120 -90.58 -17.7 26.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.493 1.12 . . . . 0.0 109.358 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.4 mtt180 -80.67 -20.48 42.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.261 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 28' ' ' LYS . . . . . 0.409 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.904 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.75 -37.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.38 1.05 . . . . 0.0 109.316 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 3' ' ' THR . . . . . 0.904 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.7 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.435 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.6 t60 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.601 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.7 mt -66.02 -106.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.601 ' C ' ' O ' ' A' ' 6' ' ' LEU . 59.6 mt 24.05 -130.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.2 mmp_? 37.45 -94.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 110.216 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.503 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.4 pt-20 -48.36 -34.02 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.7 t -75.62 -62.98 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.39 1.057 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.5 mt -46.12 -35.45 4.99 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.43 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 12' ' ' GLU . 45.8 mmm-85 -67.84 -41.33 83.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.249 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.29 -2.11 58.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLU . . . . . 0.419 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 37.9 mt-10 -112.8 -8.28 13.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.867 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 110.379 179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.13 -54.65 8.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.425 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.9 -70.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.58 1.175 . . . . 0.0 110.304 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.82 -30.02 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.614 1.196 . . . . 0.0 109.385 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.0 -73.29 0.14 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.418 1.074 . . . . 0.0 109.545 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.425 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.61 -22.21 4.78 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.98 -44.01 73.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.351 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ARG . . . . . 0.404 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.8 mtm180 -62.41 -29.06 70.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.226 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 1' ' ' ASP . . . . . 0.633 ' O ' HD23 ' A' ' 2' ' ' LEU . 5.0 t70 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LEU . . . . . 0.633 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.21 -33.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.351 179.955 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.6 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.379 179.959 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.608 -0.516 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.592 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.84 -105.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.592 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.1 mt 24.21 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.543 1.152 . . . . 0.0 109.439 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.45 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.1 mmt85 37.25 -95.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.59 1.181 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.71 -28.69 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.416 1.072 . . . . 0.0 110.326 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' VAL . . . . . 0.43 HG23 ' HG2' ' A' ' 9' ' ' GLU . 13.5 t -82.75 -64.28 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.234 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.843 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.6 pp -45.08 -29.84 0.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.843 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.7 mt-10 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 38.1 mmm-85 -71.21 -36.27 71.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.883 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.17 -19.82 31.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -92.11 -13.54 30.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.251 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.258 -179.995 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.44 -31.07 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.98 -71.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -51.11 -22.45 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 109.372 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -66.16 -69.94 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 109.575 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 1.6 pttm -52.73 -32.27 42.2 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.92 -31.41 69.81 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.73 -26.55 67.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.3 t0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.7 pp 179.0 -36.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.3 m . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.46 179.977 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.25 -105.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.9 mt 24.45 -130.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' ARG . . . . . 0.472 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 2.6 mmp_? 37.48 -95.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.566 1.166 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 7' ' ' LEU . 11.2 pt-20 -47.17 -29.99 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 45.2 t -81.25 -64.04 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.473 1.108 . . . . 0.0 109.233 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.83 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.4 pp -46.05 -28.36 1.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLU . . . . . 0.83 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 mt-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 109.408 -0.59 . . . . 0.0 109.408 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 15' ' ' ARG . . . . . 0.414 ' N ' ' O ' ' A' ' 12' ' ' GLU . 13.9 mmm180 -68.52 -34.67 76.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.526 1.141 . . . . 0.0 110.321 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.79 -15.65 41.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 67.1 mt-10 -103.64 -7.73 20.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.601 1.188 . . . . 0.0 110.231 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -38.37 -31.61 0.06 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.549 1.156 . . . . 0.0 110.261 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -67.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.389 179.95 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -55.75 -19.24 10.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -69.98 -69.31 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.606 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -54.91 -29.24 55.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -22.81 66.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.118 . . . . 0.0 109.211 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -76.29 -20.34 57.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.919 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.638 ' O ' HD23 ' A' ' 2' ' ' LEU . 4.0 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.638 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.09 -33.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.395 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.4 m -67.58 -63.13 1.12 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.514 1.134 . . . . 0.0 110.515 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.453 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.66 -35.73 65.29 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.578 1.174 . . . . 0.0 109.571 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.08 -105.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.29 -130.57 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.107 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 37.27 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 pt-20 -48.17 -33.27 8.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.7 t -76.75 -62.7 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.576 1.172 . . . . 0.0 109.248 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 55.5 mt -46.26 -35.33 5.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.363 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 13' ' ' NLE . 2.2 mt-10 -80.96 -60.44 2.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.108 . . . . 0.0 110.361 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.486 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.67 -31.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 13' ' ' NLE . 52.3 mmm-85 -64.72 -41.54 95.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 110.289 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -87.51 -16.02 35.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 31.3 mt-10 -99.25 -2.61 36.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.338 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.465 ' O ' HB22 ' A' ' 19' ' ' 2ML . 2.0 tt0 -69.46 59.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.465 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.61 -53.21 6.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -39.12 -55.37 1.63 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.41 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.81 -70.25 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.428 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.52 -29.62 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.94 -73.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.623 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.41 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.56 -24.18 7.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.494 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -65.55 -42.35 92.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.428 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -58.45 -17.82 23.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.127 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.413 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -104.5 -44.59 4.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.357 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.779 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -55.63 -29.75 59.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.48 ' O ' HB23 ' A' ' 32' ' ' 2ML . 2.7 mm-40 -91.79 -29.93 16.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 110.345 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.767 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.658 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.5 pp -43.04 145.04 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.456 ' O ' HD23 ' A' ' 2' ' ' LEU . 22.6 t0 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.456 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER 173.16 -34.25 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 87.9 m -67.43 -63.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.458 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.56 -35.68 65.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 109.536 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.13 -105.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.488 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.5 mt 24.33 -130.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER 37.59 -94.27 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.9 pt-20 -49.12 -35.93 17.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.6 t -73.54 -60.08 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.476 HD12 ' HB3' ' A' ' 7' ' ' LEU . 47.7 mt -46.31 -36.24 6.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 13' ' ' NLE . 3.6 mt-10 -82.87 -55.39 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.236 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.481 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -44.44 -29.84 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.256 -179.906 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.481 ' N ' ' C ' ' A' ' 13' ' ' NLE . 43.0 mmm-85 -67.35 -45.14 77.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.257 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -82.5 -17.19 46.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 56.1 mt-10 -97.01 -5.86 36.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.254 -179.903 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -68.78 64.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.456 1.098 . . . . 0.0 110.25 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -80.06 -52.7 7.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.2 tp60 -38.98 -55.59 1.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.355 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.416 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.91 -70.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.295 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.5 -28.97 2.44 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -66.83 -73.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.694 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.416 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -51.81 -22.55 3.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.903 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.773 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -67.63 -40.71 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.5 mtt180 -62.38 -14.61 42.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.493 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 mptp? -107.51 -40.08 5.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.631 1.207 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.855 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.2 OUTLIER -50.09 -25.34 3.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 179.917 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.458 ' O ' ' CG1' ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.571 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.7 OUTLIER -83.16 -25.12 32.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.27 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.855 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.49 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -42.69 153.67 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.477 1.111 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.8 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.24 -34.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.391 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.6 m -67.51 -63.43 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.406 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.453 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.77 -35.58 65.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.064 . . . . 0.0 109.598 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.24 -105.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.495 1.122 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.4 mt 24.33 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 109.27 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.48 -94.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.4 pt-20 -48.17 -31.73 6.1 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.361 1.038 . . . . 0.0 110.379 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 t -78.67 -62.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.8 mt -46.2 -35.38 5.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' ARG . 3.0 mt-10 -80.39 -60.66 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.475 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.03 -33.72 5.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.399 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' GLU . 10.2 mmt85 -66.27 -36.97 84.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.915 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -88.82 -17.78 29.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.327 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 54.1 mt-10 -101.39 0.24 36.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 110.357 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 -68.72 62.76 0.11 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.453 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.56 -52.54 5.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 109.354 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.407 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.3 OUTLIER -38.9 -52.37 1.76 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 110.229 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.3 tp10 -48.52 -74.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.294 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -46.51 -25.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.414 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -70.71 -67.88 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.637 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.75 -16.27 26.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.922 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.546 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -77.34 -18.33 57.52 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.3 mtm180 -71.4 -30.47 66.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.498 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -89.76 -18.83 25.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 1.001 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.1 OUTLIER -84.74 -29.18 25.74 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.454 1.096 . . . . 0.0 109.262 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 23.8 pt-20 -91.89 -26.57 18.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.442 1.089 . . . . 0.0 110.208 -179.94 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 1.001 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.615 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.4 pp -66.85 -14.21 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.1 t0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 1.006 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.55 -36.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 109.326 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' THR . . . . . 1.006 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.85 -64.28 0.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.408 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.439 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.93 -35.89 62.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 1.115 . . . . 0.0 109.652 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.594 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.91 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.082 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.594 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.7 mmp_? 37.33 -94.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 7' ' ' LEU . 6.3 pt-20 -49.17 -36.8 20.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.378 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.4 t -72.67 -59.9 2.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.589 1.181 . . . . 0.0 109.279 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.427 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 45.0 mt -44.04 -35.15 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.3 mt-10 -85.77 -51.86 6.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 110.353 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.465 ' HE3' ' HB2' ' A' ' 13' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -56.64 -31.93 64.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 109.352 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 12' ' ' GLU . 2.0 mmp_? -69.4 -42.91 74.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -80.91 -10.36 59.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 1.18 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 79.8 mt-10 -107.84 -8.59 15.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.208 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.47 ' O ' HB22 ' A' ' 19' ' ' 2ML . 2.0 tt0 -69.31 59.8 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.176 -179.832 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.47 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.95 -43.29 18.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.422 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.55 -54.62 9.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.413 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.86 -70.11 0.11 Allowed 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.468 1.105 . . . . 0.0 110.213 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.8 -29.8 3.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.086 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.27 -73.28 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.592 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.413 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.23 -27.72 23.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.921 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.852 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.8 OUTLIER -60.14 -39.27 85.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.2 mtt85 -62.81 -14.5 46.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.411 ' NZ ' ' HB3' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -96.03 -25.95 15.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 109.306 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.852 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.4 OUTLIER -81.86 -22.74 36.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.436 1.085 . . . . 0.0 109.239 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -102.47 -20.69 14.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.337 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.808 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.513 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -50.38 -35.47 12.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.388 1.055 . . . . 0.0 109.271 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.464 ' N ' HD12 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 1.019 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.46 -36.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' THR . . . . . 1.019 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m -66.83 -64.16 0.91 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 1.157 . . . . 0.0 110.405 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.443 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.81 -36.09 62.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.72 -105.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.1 mt 24.09 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.405 1.066 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 1.2 mmt180 37.0 -95.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -47.47 -28.78 2.33 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.433 1.083 . . . . 0.0 110.282 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.4 t -82.26 -63.56 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.841 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.54 -29.74 1.93 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.241 -179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.841 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.6 mt-10 -86.82 -55.07 4.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.459 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -46.67 -33.4 4.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 42.3 mmm-85 -66.21 -38.47 88.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -88.76 -13.83 38.59 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 13' ' ' NLE . 43.7 mt-10 -103.84 -1.53 27.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.257 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.8 OUTLIER -68.81 63.85 0.12 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.927 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.436 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -79.39 -53.42 6.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.365 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.86 -55.05 1.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.411 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.82 -71.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.269 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.54 -28.74 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.1 -72.87 0.14 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.525 1.141 . . . . 0.0 109.677 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.411 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.77 -32.87 45.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 179.913 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.687 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.8 OUTLIER -56.5 -31.48 64.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 30' ' ' NLE . 1.8 mtt180 -70.33 -19.74 63.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.197 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.631 ' HD3' HD11 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -100.66 -43.7 6.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.783 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -50.72 -24.39 3.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.443 ' CG ' ' O ' ' A' ' 27' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.503 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.7 OUTLIER -82.35 -25.48 33.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.264 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.756 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.404 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.4 pp -45.15 -35.36 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 0.0 109.362 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.435 1.084 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 1.02 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -36.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.389 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' THR . . . . . 1.02 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.62 -64.26 0.89 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.424 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.24 -35.78 61.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 0.0 109.661 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.5 mt -63.94 -105.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.5 mt 24.1 -130.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.424 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.35 -94.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.462 1.101 . . . . 0.0 110.257 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.5 pt-20 -48.69 -36.21 15.67 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.561 1.163 . . . . 0.0 110.392 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.0 t -72.61 -62.97 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.441 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.32 -35.21 5.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 13' ' ' NLE . 1.8 mt-10 -80.68 -58.64 3.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.488 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -43.19 -30.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.488 ' N ' ' C ' ' A' ' 13' ' ' NLE . 43.8 mmm-85 -66.19 -47.14 74.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -82.03 -14.04 56.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.386 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 18.9 mt-10 -98.28 -7.19 29.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.568 1.168 . . . . 0.0 110.255 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.456 ' O ' HB22 ' A' ' 19' ' ' 2ML . 2.0 tt0 -68.86 63.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.573 1.17 . . . . 0.0 110.339 -179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.456 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.42 ' N ' ' HG ' ' A' ' 19' ' ' 2ML . . . -85.69 -52.04 6.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -55.88 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.18 -69.99 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.424 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.75 -30.62 4.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.84 -73.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.54 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.86 -29.84 30.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.587 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.7 OUTLIER -57.12 -40.63 77.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.206 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.424 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 3.6 mtm180 -64.54 -12.08 41.03 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.582 1.176 . . . . 0.0 110.319 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -101.44 -54.33 2.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 1.005 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.9 OUTLIER -52.75 -22.54 5.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.47 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.468 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -91.99 -27.02 18.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.315 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 1.005 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.486 ' C ' HD12 ' A' ' 33' ' ' ILE . 2.0 pp -51.89 -32.58 14.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.16 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 1.013 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.52 -37.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.26 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' THR . . . . . 1.013 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.98 -64.13 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 110.428 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.465 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.93 -36.04 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.621 1.201 . . . . 0.0 109.632 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.77 -105.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.403 1.064 . . . . 0.0 109.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.44 -94.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.343 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.504 ' N ' ' O ' ' A' ' 7' ' ' LEU . 9.4 pt-20 -49.17 -36.04 18.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.402 1.064 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -73.28 -60.27 2.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.64 -36.54 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -82.98 -54.73 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.483 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -44.91 -29.27 0.78 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.483 ' N ' ' C ' ' A' ' 13' ' ' NLE . 20.6 mmm180 -67.61 -46.63 72.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -79.65 -19.4 49.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.65 1.219 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 72.7 mt-10 -98.22 -3.63 37.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.102 . . . . 0.0 110.307 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.8 OUTLIER -67.63 67.92 0.1 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.392 1.057 . . . . 0.0 110.265 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.454 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.454 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -72.38 -53.13 13.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.275 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -38.88 -55.53 1.51 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.28 -69.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.302 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.53 -29.56 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -73.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.612 179.887 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.45 -22.87 5.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.367 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.447 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -65.38 -37.8 88.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.377 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.419 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtm-85 -71.21 -8.88 56.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.408 ' HD2' ' N ' ' A' ' 29' ' ' LEU . 0.0 OUTLIER -107.95 -53.0 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.507 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 1.1 pp -55.42 -21.96 18.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.445 ' HE3' ' HB3' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -107.32 -18.04 13.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.123 . . . . 0.0 110.268 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.582 ' C ' HD13 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.53 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.0 OUTLIER -74.89 113.18 13.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 0.0 109.36 179.884 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.8 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.375 -0.602 . . . . 0.0 109.375 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.896 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.6 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.275 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.896 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.4 m -67.15 -63.9 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.406 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.445 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -74.32 -35.82 63.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.576 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.12 -105.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.269 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.11 -130.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.467 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.0 mmp_? 37.55 -95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.409 1.068 . . . . 0.0 110.249 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 7' ' ' LEU . 14.4 pt-20 -48.07 -28.76 3.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.9 t -82.18 -63.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.819 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.2 pp -46.77 -27.24 1.14 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.819 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 mt-10 -89.54 -54.93 3.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.43 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.09 -31.62 3.53 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.501 1.125 . . . . 0.0 109.331 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' ' C ' ' A' ' 13' ' ' NLE . 44.9 mmm-85 -64.72 -44.07 91.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.64 -15.27 42.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 22.5 mt-10 -98.19 -5.48 33.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.377 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 -68.84 63.41 0.11 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.506 1.129 . . . . 0.0 110.339 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.444 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.444 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -69.14 -54.12 16.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.413 ' O ' ' CB ' ' A' ' 24' ' ' HIS . 0.3 OUTLIER -40.07 -54.06 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.377 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.429 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 2.9 mm-40 -49.0 -70.57 0.09 Allowed 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.467 1.104 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.446 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -49.8 -23.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.375 1.047 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -67.09 -72.15 0.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.528 1.142 . . . . 0.0 109.615 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.429 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.18 -29.02 20.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.35 -16.15 52.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.0 mtm180 -92.01 -11.16 36.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -112.25 -57.12 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 1.081 . . . . 0.0 109.18 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.784 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 1.9 pp -51.25 -23.89 3.91 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.421 ' HG2' ' N ' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.508 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.1 OUTLIER -86.26 -24.71 25.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 110.241 -179.891 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.784 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.418 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.6 pp -51.87 141.39 5.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 1.008 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.56 -36.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.377 1.048 . . . . 0.0 109.309 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' THR . . . . . 1.008 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.99 -64.3 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.38 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.452 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.73 -36.04 62.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.86 -105.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.226 -179.9 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.01 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER 37.65 -95.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.895 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 pt-20 -48.49 -28.52 3.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.527 1.142 . . . . 0.0 110.235 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.494 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 14.8 t -82.97 -63.89 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 109.361 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.837 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -44.96 -29.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 179.862 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.837 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.1 mt-10 -88.02 -53.48 4.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.494 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.421 ' N ' ' HD3' ' A' ' 13' ' ' NLE . . . -52.29 -35.31 50.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' GLU . 40.7 mmm-85 -70.47 -41.24 73.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -73.8 -23.15 59.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 82.2 mt-10 -90.59 -21.19 21.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.332 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -66.66 71.2 0.08 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.474 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.474 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -70.77 -52.42 20.83 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.602 1.189 . . . . 0.0 109.326 179.904 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 1.3 tp60 -41.53 -52.07 3.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.427 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 4.5 mm-40 -49.89 -71.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.13 -27.93 1.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -67.85 -74.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.427 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.45 -23.38 6.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.49 -32.57 73.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.76 -3.78 54.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.507 1.129 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -110.64 -59.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.356 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.912 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 4.6 pp -49.65 -25.03 2.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.422 ' HG2' ' N ' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.542 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -81.28 -24.82 37.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.912 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.415 ' H ' HG23 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -55.13 150.05 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.136 . . . . 0.0 109.219 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.563 ' O ' HD23 ' A' ' 2' ' ' LEU . 21.8 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.563 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.94 -33.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.1 m -67.52 -63.35 1.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.393 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.462 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.65 -35.65 65.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.603 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -64.1 -105.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.346 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.29 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.67 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.506 ' N ' ' O ' ' A' ' 7' ' ' LEU . 10.2 pt-20 -49.45 -37.46 26.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -71.87 -58.87 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 11' ' ' LEU . 44.7 mt -44.96 -36.95 3.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 109.246 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.0 mt-10 -83.54 -52.24 6.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.484 ' HE3' ' HB2' ' A' ' 13' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -52.11 -33.16 38.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.503 ' O ' ' CD2' ' A' ' 19' ' ' 2ML . 18.7 mmt85 -70.32 -47.45 61.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.75 -21.24 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 84.1 mt-10 -98.14 -14.36 20.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 -179.917 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.759 ' C ' HD22 ' A' ' 19' ' ' 2ML . 37.5 tt0 -85.77 77.23 9.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.171 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.759 HD22 ' C ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.17 -54.9 4.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.44 1.087 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.13 -54.79 1.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.426 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.51 -70.6 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.52 -29.63 2.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.217 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.08 -73.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.561 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.426 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.34 -27.02 13.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 109.26 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.538 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -62.95 -27.16 69.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 0.0 109.228 -179.898 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -75.26 -14.33 60.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.243 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 mptp? -108.88 -42.66 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.886 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.3 OUTLIER -52.86 -22.83 5.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.436 1.085 . . . . 0.0 109.231 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.481 ' HE3' ' HB3' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.487 ' CG ' ' O ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -92.26 -25.46 18.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.39 1.056 . . . . 0.0 110.312 -179.934 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.886 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.543 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.8 pp -54.2 142.47 7.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.421 1.076 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.455 1.097 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.592 ' O ' HD23 ' A' ' 2' ' ' LEU . 13.0 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.592 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.87 -33.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.281 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.8 m -67.41 -63.35 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.449 1.093 . . . . 0.0 110.359 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.455 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.67 -35.66 65.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.537 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.1 -105.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.216 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.49 -130.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 10.3 mmp_? 37.43 -94.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.5 pt-20 -48.19 -31.2 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 110.337 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.598 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 18.0 t -78.94 -63.2 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.349 179.941 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.405 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.26 -34.86 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.592 1.182 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.5 mt-10 -81.63 -54.06 5.72 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.385 1.053 . . . . 0.0 110.333 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.598 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -53.31 -36.48 61.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 12' ' ' GLU . 15.5 mmm180 -67.56 -27.62 67.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.888 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -95.02 -14.63 24.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 40.9 mt-10 -106.27 -2.1 22.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' O ' HB22 ' A' ' 19' ' ' 2ML . 2.0 tt0 -69.18 61.56 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.449 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.48 -45.58 11.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -40.79 -57.29 1.97 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.435 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.74 -72.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.28 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.45 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.62 -24.86 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.354 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -78.15 -56.01 4.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.571 1.169 . . . . 0.0 109.472 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.435 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.82 -2.42 23.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.591 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.1 m120 -90.18 -17.37 27.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.249 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.45 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.1 mtt180 -84.91 -14.34 48.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.5 -48.13 5.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.669 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.9 OUTLIER -54.47 -23.91 18.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.385 1.053 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.404 ' HG3' ' C ' ' A' ' 27' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.31 -20.41 13.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.669 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.466 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -50.21 -31.62 8.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 t0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.6 -36.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.265 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m -66.89 -64.16 0.91 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 110.44 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.442 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.82 -36.37 62.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.555 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.38 -105.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.607 ' O ' HG23 ' A' ' 10' ' ' VAL . 71.0 mt 24.01 -130.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER 37.28 -95.15 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 179.919 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.1 pt-20 -47.45 -28.88 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.607 HG23 ' O ' ' A' ' 7' ' ' LEU . 2.9 t -82.2 -63.69 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.842 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.24 -29.27 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.842 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.0 mt-10 -87.13 -56.35 3.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.451 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.91 -34.44 9.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.419 1.074 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' O ' ' A' ' 12' ' ' GLU . 42.8 mmm-85 -65.91 -34.36 77.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -92.47 -14.84 27.89 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.428 1.08 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.442 ' N ' ' O ' ' A' ' 13' ' ' NLE . 52.5 mt-10 -104.14 0.49 29.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.8 OUTLIER -69.55 59.92 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.287 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.462 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.462 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -74.49 -51.16 15.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.36 -53.71 5.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.402 1.064 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -50.04 -67.55 0.25 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.489 1.118 . . . . 0.0 110.22 -179.919 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -49.56 -28.51 5.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 109.358 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -73.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.667 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.41 -22.54 7.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -64.29 -46.15 84.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -59.48 -28.85 67.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.205 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 tmmm? -70.43 -62.61 1.32 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.389 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.981 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 4.6 pp -57.45 -20.42 30.41 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -81.1 -32.81 33.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.365 179.921 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.981 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.523 HG23 ' O ' ' A' ' 29' ' ' LEU . 1.3 pp -50.86 160.18 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 t70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.41 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.4 m -67.44 -63.26 1.1 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 0.0 110.384 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.436 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.72 -35.62 65.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.084 . . . . 0.0 109.602 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.16 -105.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.19 -130.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.4 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.5 mmp_? 37.5 -94.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.498 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.6 pt-20 -48.1 -31.15 5.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.901 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.413 ' C ' ' N ' ' A' ' 12' ' ' GLU . 15.5 t -79.12 -63.58 1.09 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.472 HD12 ' HB3' ' A' ' 7' ' ' LEU . 40.5 mt -43.66 -27.61 0.33 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.583 1.177 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' ' C ' ' A' ' 10' ' ' VAL . 2.9 mt-10 -81.14 -65.6 0.99 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.541 ' CG ' ' N ' ' A' ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.541 ' N ' ' CG ' ' A' ' 13' ' ' NLE . . . -48.45 -28.65 3.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 13' ' ' NLE . 13.9 mmm180 -65.11 -68.88 0.33 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 110.335 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.35 -13.83 62.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.938 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 13' ' ' NLE . 94.8 mt-10 -95.99 -8.98 32.24 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 110.398 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.482 ' O ' HB22 ' A' ' 19' ' ' 2ML . 3.2 mt-30 -76.46 59.31 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.482 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.407 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -72.53 -37.48 68.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.347 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -57.58 -50.35 73.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 1.175 . . . . 0.0 110.317 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.432 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.1 -71.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.88 -25.47 1.33 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 109.16 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -67.63 0.48 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.432 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.59 -17.73 35.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.584 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -76.36 -15.51 59.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.076 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -74.89 -30.3 61.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.472 1.108 . . . . 0.0 110.323 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.483 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -90.9 -23.47 20.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.26 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.957 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.2 OUTLIER -78.4 -20.98 49.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.406 ' HA ' HD11 ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -106.12 -22.11 12.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 110.324 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.957 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.607 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.1 OUTLIER -93.66 119.39 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.492 1.12 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.7 t0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 175.85 -35.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.255 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.8 m -67.3 -63.31 1.09 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.464 1.103 . . . . 0.0 110.402 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.451 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.72 -35.43 65.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.657 179.881 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.4 -105.8 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 109.374 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.3 mt 24.33 -130.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.351 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.8 mmp_? 37.45 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.62 1.2 . . . . 0.0 110.316 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.502 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.3 pt-20 -48.38 -32.61 7.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.1 t -77.28 -63.02 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 27.3 mt -46.05 -35.22 4.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.388 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.417 ' O ' ' C ' ' A' ' 13' ' ' NLE . 3.1 mt-10 -81.23 -59.75 2.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.521 1.138 . . . . 0.0 110.311 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.42 -32.51 2.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.434 ' N ' ' C ' ' A' ' 13' ' ' NLE . 48.1 mmm-85 -64.48 -41.41 96.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -87.9 -13.97 40.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 26.6 mt-10 -101.29 -2.09 31.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 -69.73 60.97 0.16 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.401 1.063 . . . . 0.0 110.31 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.432 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -83.38 -52.64 6.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.368 1.043 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.24 -55.48 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.402 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -49.58 -70.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.423 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.91 -27.18 2.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -65.75 -72.7 0.15 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 0.0 109.605 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.402 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.37 -32.57 39.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.743 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -57.17 -28.24 62.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.301 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.423 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.9 mtt180 -73.4 -17.14 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.459 ' HD3' ' N ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -90.39 -23.02 21.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 1.002 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.4 OUTLIER -83.69 -30.1 27.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.225 -179.931 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -81.76 -28.08 33.46 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.54 1.15 . . . . 0.0 110.255 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 1.002 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.2 pp -54.5 151.52 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.142 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 1.032 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -173.76 -38.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 3' ' ' THR . . . . . 1.032 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.93 -64.32 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.392 1.057 . . . . 0.0 110.301 -179.893 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.448 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.02 -35.83 61.95 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 109.55 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -64.06 -105.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.365 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.0 mt 24.28 -130.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.92 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.37 -94.4 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.96 -32.92 7.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.572 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 15.8 t -77.82 -62.15 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 50.2 mt -47.0 -34.64 5.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.8 mt-10 -82.49 -53.64 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.598 1.186 . . . . 0.0 110.293 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.572 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -53.41 -37.89 62.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.248 -179.942 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 12' ' ' GLU . 19.9 mmm180 -66.29 -25.93 67.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -96.88 -16.59 20.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 13' ' ' NLE . 39.1 mt-10 -104.53 -0.43 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.334 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 -69.85 63.03 0.2 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.417 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -86.65 -46.52 9.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.152 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.408 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.8 OUTLIER -40.28 -57.66 1.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.421 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.6 mm-40 -43.84 -74.91 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 110.243 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.429 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -43.04 -27.33 0.19 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.389 1.056 . . . . 0.0 109.361 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.432 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -75.9 -60.28 2.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 109.596 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.421 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -68.17 -8.12 35.94 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 109.248 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.556 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.1 m120 -85.19 -19.62 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.429 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.8 mtm180 -77.43 -27.3 52.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.73 -22.88 19.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.785 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -82.68 -23.33 34.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.61 1.194 . . . . 0.0 109.285 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.447 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -94.04 -31.68 14.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.315 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.73 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.472 ' C ' HD12 ' A' ' 33' ' ' ILE . 2.0 pp -58.26 136.02 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.128 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.396 1.06 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.4 t0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.52 -34.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.275 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.0 m -67.59 -63.23 1.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.442 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.463 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.51 -36.02 65.69 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 109.598 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.74 -105.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.25 -131.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.409 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.05 -93.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.365 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.509 ' N ' ' O ' ' A' ' 7' ' ' LEU . 4.2 pm0 -48.08 -32.77 7.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.431 ' N ' ' HG2' ' A' ' 9' ' ' GLU . 11.2 t -77.49 -62.74 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.1 mt -42.97 -31.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.928 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 15' ' ' ARG . 1.9 mt-10 -88.0 -52.37 5.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 110.231 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.476 ' HE3' ' N ' ' A' ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.476 ' N ' ' HE3' ' A' ' 13' ' ' NLE . . . -56.67 -37.97 71.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 12' ' ' GLU . 43.2 mmm-85 -67.32 -30.3 70.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 110.315 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.58 -18.0 27.42 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.443 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 87.3 mt-10 -101.72 -6.3 23.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.461 ' O ' HB22 ' A' ' 19' ' ' 2ML . 1.0 OUTLIER -68.91 63.31 0.12 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.949 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.461 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.29 -48.55 8.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.399 1.062 . . . . 0.0 109.316 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.412 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -38.8 -57.47 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.307 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.41 -72.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 110.375 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.22 -25.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.447 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.86 -56.16 4.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 109.618 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.83 -2.48 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.566 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.1 m120 -90.06 -22.42 21.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.936 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtt180 -75.48 -18.96 59.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.595 ' HD3' HD11 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -99.98 -33.38 10.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.337 1.023 . . . . 0.0 109.227 -179.902 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.889 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.2 OUTLIER -69.42 -15.13 63.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.231 -179.908 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.409 ' HB3' ' HE3' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -106.02 -19.37 13.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.568 1.167 . . . . 0.0 110.217 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.889 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.582 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.1 OUTLIER -89.25 -23.82 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.217 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.408 1.067 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -37.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.437 1.085 . . . . 0.0 109.291 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.98 -64.04 0.94 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.363 -179.892 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.443 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.25 -35.61 61.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.604 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -64.18 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.8 mt 24.18 -130.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 12.0 mmp_? 37.3 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.168 . . . . 0.0 110.331 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.499 ' N ' ' O ' ' A' ' 7' ' ' LEU . 8.4 pt-20 -48.92 -36.94 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.597 1.186 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.4 t -73.23 -58.78 4.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.4 mt -46.31 -36.66 6.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.381 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.6 mt-10 -83.33 -54.45 4.99 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.93 -34.65 9.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' GLU . 14.0 mmm180 -67.38 -38.93 85.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.34 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.77 -1.67 57.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' NLE . 55.5 mt-10 -114.68 -6.16 12.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 14' ' ' ALA . 2.0 tt0 -68.81 65.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.215 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.425 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -80.59 -50.01 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.41 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.6 OUTLIER -38.93 -57.02 1.3 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.516 1.135 . . . . 0.0 110.228 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.438 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -43.51 -73.53 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 1.172 . . . . 0.0 110.239 -179.918 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -44.73 -25.42 0.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' HIS . . . . . 0.415 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.64 -56.09 4.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.579 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.438 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -74.06 -2.31 23.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.562 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.1 m120 -90.58 -17.7 26.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.493 1.12 . . . . 0.0 109.358 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.4 mtt180 -80.67 -20.48 42.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.261 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.409 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -99.14 -26.74 14.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.841 ' O ' HD12 ' A' ' 29' ' ' LEU . 0.2 OUTLIER -75.22 -15.48 60.54 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.461 1.101 . . . . 0.0 109.363 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.465 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 8.2 pt-20 -99.52 -30.68 12.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 110.27 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.751 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.601 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.1 OUTLIER -102.79 66.31 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.904 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.75 -37.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.38 1.05 . . . . 0.0 109.316 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.904 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.7 m -66.5 -63.18 1.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.435 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -75.67 -33.8 60.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.068 . . . . 0.0 109.574 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.601 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.7 mt -66.02 -106.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.601 ' C ' ' O ' ' A' ' 6' ' ' LEU . 59.6 mt 24.05 -130.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.2 mmp_? 37.45 -94.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 110.216 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.503 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.4 pt-20 -48.36 -34.02 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.7 t -75.62 -62.98 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.39 1.057 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.5 mt -46.12 -35.45 4.99 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 -80.36 -57.15 3.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.443 ' O ' ' N ' ' A' ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.43 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.78 -32.14 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 179.917 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' C ' ' A' ' 13' ' ' NLE . 45.8 mmm-85 -67.84 -41.33 83.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.249 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -89.29 -2.11 58.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 37.9 mt-10 -112.8 -8.28 13.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.867 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.494 ' O ' HB22 ' A' ' 19' ' ' 2ML . 2.0 tt0 -69.61 59.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 110.379 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.494 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.47 -43.72 18.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.13 -54.65 8.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.425 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.9 -70.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.58 1.175 . . . . 0.0 110.304 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.82 -30.02 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.614 1.196 . . . . 0.0 109.385 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.0 -73.29 0.14 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.418 1.074 . . . . 0.0 109.545 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.425 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.61 -22.21 4.78 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.501 ' O ' ' CB ' ' A' ' 30' ' ' NLE . 0.8 OUTLIER -68.98 -44.01 73.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.351 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ARG . . . . . 0.404 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.8 mtm180 -62.41 -29.06 70.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -84.97 -63.63 1.3 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.226 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.899 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 1.5 pp -50.23 -25.14 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.755 ' HE3' ' HG2' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.755 ' HG2' ' HE3' ' A' ' 30' ' ' NLE . 1.3 mt-10 -77.22 -31.12 54.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.899 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.557 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -90.93 153.6 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . 0.633 ' O ' HD23 ' A' ' 2' ' ' LEU . 5.0 t70 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LEU . . . . . 0.633 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.21 -33.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.351 179.955 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.6 m -67.56 -63.34 1.08 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.379 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.469 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.61 -35.85 65.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.592 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.84 -105.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.592 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.1 mt 24.21 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.543 1.152 . . . . 0.0 109.439 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.45 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.1 mmt85 37.25 -95.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.59 1.181 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.71 -28.69 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.416 1.072 . . . . 0.0 110.326 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.536 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 13.5 t -82.75 -64.28 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.234 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.843 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.6 pp -45.08 -29.84 0.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.843 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.7 mt-10 -87.63 -53.65 4.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.536 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.419 ' N ' ' HD3' ' A' ' 13' ' ' NLE . . . -47.52 -31.8 4.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.41 ' N ' ' C ' ' A' ' 13' ' ' NLE . 38.1 mmm-85 -71.21 -36.27 71.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.883 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -85.17 -19.82 31.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 8.9 mt-10 -92.11 -13.54 30.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.251 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.472 ' O ' HB22 ' A' ' 19' ' ' 2ML . 2.0 tt0 -68.23 66.07 0.11 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.258 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.472 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -89.44 -58.85 2.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -38.44 -31.07 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.98 -71.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -51.11 -22.45 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 109.372 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -66.16 -69.94 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 109.575 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 1.6 pttm -52.73 -32.27 42.2 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.426 ' O ' ' N ' ' A' ' 30' ' ' NLE . 0.7 OUTLIER -59.92 -31.41 69.81 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.73 -26.55 67.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' LYS . . . . . 0.432 ' HD3' HD11 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -93.56 -27.38 16.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.245 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.761 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -82.66 -25.8 32.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 30' ' ' NLE . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' ASN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.411 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -90.16 -31.79 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.828 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.2 pp -57.44 145.31 8.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.27 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.3 t0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.7 pp 179.0 -36.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.3 m -67.29 -63.16 1.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.46 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' DPN . . . . . 0.459 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.63 -35.59 65.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.537 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.25 -105.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.9 mt 24.45 -130.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' ARG . . . . . 0.472 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 2.6 mmp_? 37.48 -95.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.566 1.166 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 13' ' ' NLE . 11.2 pt-20 -47.17 -29.99 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' VAL . . . . . 0.586 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 45.2 t -81.25 -64.04 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.473 1.108 . . . . 0.0 109.233 -179.937 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.83 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.4 pp -46.05 -28.36 1.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.83 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 mt-10 -89.3 -53.61 4.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' NLE . . . . . 0.586 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -52.94 -35.98 59.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.408 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 15' ' ' ARG . . . . . 0.414 ' N ' ' O ' ' A' ' 12' ' ' GLU . 13.9 mmm180 -68.52 -34.67 76.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.526 1.141 . . . . 0.0 110.321 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.79 -15.65 41.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 67.1 mt-10 -103.64 -7.73 20.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.601 1.188 . . . . 0.0 110.231 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLN . . . . . 0.466 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.9 OUTLIER -68.3 65.01 0.1 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' 2ML . . . . . 0.466 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -89.39 -58.69 2.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 20' ' ' ALA . 0.0 OUTLIER -38.37 -31.61 0.06 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.549 1.156 . . . . 0.0 110.261 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -67.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.389 179.95 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -55.75 -19.24 10.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -69.98 -69.31 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.606 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -54.91 -29.24 55.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 26' ' ' ASN . . . . . 0.422 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -62.27 -22.81 66.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.118 . . . . 0.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -76.29 -20.34 57.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.919 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.66 -35.88 7.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LEU . . . . . 0.945 ' O ' HD12 ' A' ' 29' ' ' LEU . 0.2 OUTLIER -64.67 -15.38 61.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.541 1.151 . . . . 0.0 109.307 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -95.0 -34.72 12.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.331 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' 2ML . . . . . 0.659 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' ILE . . . . . 0.518 HG23 ' O ' ' A' ' 29' ' ' LEU . 1.8 pp -43.72 -38.48 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.889 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' NH2 . . . . . 0.491 ' N ' HD12 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.638 ' O ' HD23 ' A' ' 2' ' ' LEU . 4.0 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.638 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.09 -33.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.395 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.4 m . . . . . 0 C--N 1.326 -0.414 0 O-C-N 124.514 1.134 . . . . 0.0 110.515 179.906 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.571 -0.529 . . . . 0.0 109.571 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.08 -105.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.29 -130.57 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.107 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 37.27 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 pt-20 -48.17 -33.27 8.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.7 t -76.75 -62.7 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.576 1.172 . . . . 0.0 109.248 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 55.5 mt -46.26 -35.33 5.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.363 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.108 . . . . 0.0 110.361 179.936 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 52.3 mmm-85 -64.72 -41.54 95.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 110.289 179.943 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.51 -16.02 35.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 31.3 mt-10 -99.25 -2.61 36.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.338 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.334 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -39.12 -55.37 1.63 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.41 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.81 -70.25 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.428 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.52 -29.62 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.94 -73.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.623 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.41 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.56 -24.18 7.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -65.55 -42.35 92.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.428 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -58.45 -17.82 23.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.127 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.413 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.357 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.456 ' O ' HD23 ' A' ' 2' ' ' LEU . 22.6 t0 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.456 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER 173.16 -34.25 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 87.9 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.468 179.953 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.536 -0.542 . . . . 0.0 109.536 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.13 -105.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.488 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.5 mt 24.33 -130.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER 37.59 -94.27 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.9 pt-20 -49.12 -35.93 17.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.6 t -73.54 -60.08 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.476 HD12 ' HB3' ' A' ' 7' ' ' LEU . 47.7 mt -46.31 -36.24 6.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.6 mt-10 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.236 -179.934 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 43.0 mmm-85 -67.35 -45.14 77.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.257 179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -82.5 -17.19 46.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 109.295 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 56.1 mt-10 -97.01 -5.86 36.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.254 -179.903 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.456 1.098 . . . . 0.0 110.25 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.98 -55.59 1.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.355 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.416 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.91 -70.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.295 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.5 -28.97 2.44 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -66.83 -73.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.694 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.416 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -51.81 -22.55 3.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.903 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -67.63 -40.71 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.309 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.5 mtt180 -62.38 -14.61 42.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.412 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 1.4 mptp? . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.631 1.207 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.8 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.24 -34.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.391 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.6 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.406 179.956 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 109.598 -0.519 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.24 -105.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.495 1.122 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.4 mt 24.33 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 109.27 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.48 -94.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.4 pt-20 -48.17 -31.73 6.1 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.361 1.038 . . . . 0.0 110.379 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 t -78.67 -62.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.8 mt -46.2 -35.38 5.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' ARG . 3.0 mt-10 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.399 -0.593 . . . . 0.0 109.399 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' GLU . 10.2 mmt85 -66.27 -36.97 84.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.915 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.82 -17.78 29.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.327 -179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.407 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 54.1 mt-10 -101.39 0.24 36.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 110.357 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.327 -0.406 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.407 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.3 OUTLIER -38.9 -52.37 1.76 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 110.229 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.3 tp10 -48.52 -74.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.294 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -46.51 -25.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . 0.414 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -70.71 -67.88 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.637 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.75 -16.27 26.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.922 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -77.34 -18.33 57.52 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.3 mtm180 -71.4 -30.47 66.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.498 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 -179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.1 t0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 1.006 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.55 -36.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 109.326 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 1.006 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.408 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.652 -0.499 . . . . 0.0 109.652 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.594 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.91 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.082 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.594 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.7 mmp_? 37.33 -94.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 7' ' ' LEU . 6.3 pt-20 -49.17 -36.8 20.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.378 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.4 t -72.67 -59.9 2.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.589 1.181 . . . . 0.0 109.279 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.427 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 45.0 mt -44.04 -35.15 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.3 mt-10 . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 110.353 179.942 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 12' ' ' GLU . 2.0 mmp_? -69.4 -42.91 74.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -80.91 -10.36 59.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 1.18 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.422 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 79.8 mt-10 -107.84 -8.59 15.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.208 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.176 -179.832 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.422 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.55 -54.62 9.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.413 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.86 -70.11 0.11 Allowed 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.468 1.105 . . . . 0.0 110.213 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.8 -29.8 3.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.086 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.27 -73.28 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.592 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.413 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.23 -27.72 23.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.921 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -60.14 -39.27 85.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 -179.919 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.2 mtt85 -62.81 -14.5 46.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.411 ' HB3' ' NZ ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 109.306 -179.933 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 1.019 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.46 -36.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 1.019 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.551 1.157 . . . . 0.0 110.405 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.584 -0.525 . . . . 0.0 109.584 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.72 -105.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.1 mt 24.09 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.405 1.066 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.47 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 1.2 mmt180 37.0 -95.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -47.47 -28.78 2.33 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.433 1.083 . . . . 0.0 110.282 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.4 t -82.26 -63.56 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.841 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.54 -29.74 1.93 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.241 -179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.841 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.6 mt-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 42.3 mmm-85 -66.21 -38.47 88.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -88.76 -13.83 38.59 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 109.364 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 43.7 mt-10 -103.84 -1.53 27.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.257 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.365 -0.605 . . . . 0.0 109.365 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.86 -55.05 1.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.411 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.82 -71.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.269 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.54 -28.74 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.1 -72.87 0.14 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.525 1.141 . . . . 0.0 109.677 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.411 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.77 -32.87 45.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 179.913 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.416 ' N ' ' HG2' ' A' ' 25' ' ' LYS . 0.6 OUTLIER -56.5 -31.48 64.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.8 mtt180 -70.33 -19.74 63.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.197 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.429 ' HB3' ' NZ ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 1.02 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -36.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.389 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 1.02 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 179.931 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.661 -0.496 . . . . 0.0 109.661 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.5 mt -63.94 -105.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.5 mt 24.1 -130.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.424 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.35 -94.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.462 1.101 . . . . 0.0 110.257 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.5 pt-20 -48.69 -36.21 15.67 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.561 1.163 . . . . 0.0 110.392 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.0 t -72.61 -62.97 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.441 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.32 -35.21 5.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 1.8 mt-10 . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 110.283 179.975 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 109.242 -0.651 . . . . 0.0 109.242 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 43.8 mmm-85 -66.19 -47.14 74.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -82.03 -14.04 56.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.386 179.928 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 -98.28 -7.19 29.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.568 1.168 . . . . 0.0 110.255 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.573 1.17 . . . . 0.0 110.339 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -55.88 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.18 -69.99 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.424 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.75 -30.62 4.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.84 -73.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.54 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.86 -29.84 30.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.587 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.7 OUTLIER -57.12 -40.63 77.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.206 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.424 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 3.6 mtm180 -64.54 -12.08 41.03 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.582 1.176 . . . . 0.0 110.319 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 1.013 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.52 -37.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.26 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 1.013 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 110.428 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.632 -0.507 . . . . 0.0 109.632 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.77 -105.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.403 1.064 . . . . 0.0 109.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.44 -94.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.343 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.504 ' N ' ' O ' ' A' ' 7' ' ' LEU . 9.4 pt-20 -49.17 -36.04 18.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.402 1.064 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -73.28 -60.27 2.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.64 -36.54 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.974 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 20.6 mmm180 -67.61 -46.63 72.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -79.65 -19.4 49.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.65 1.219 . . . . 0.0 109.275 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.418 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 72.7 mt-10 -98.22 -3.63 37.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.102 . . . . 0.0 110.307 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.392 1.057 . . . . 0.0 110.265 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.418 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.5 OUTLIER -38.88 -55.53 1.51 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.28 -69.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.302 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.53 -29.56 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -73.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.612 179.887 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.45 -22.87 5.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.367 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -37.8 88.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.377 179.915 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.419 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtm-85 -71.21 -8.88 56.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.8 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.375 -0.602 . . . . 0.0 109.375 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.896 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.6 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.275 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 0.896 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.4 m . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.406 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.8 t60 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 109.576 -0.528 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.12 -105.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.269 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.11 -130.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.467 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.0 mmp_? 37.55 -95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.409 1.068 . . . . 0.0 110.249 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 7' ' ' LEU . 14.4 pt-20 -48.07 -28.76 3.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.9 t -82.18 -63.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.819 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.2 pp -46.77 -27.24 1.14 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.819 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 mt-10 . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 44.9 mmm-85 -64.72 -44.07 91.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.64 -15.27 42.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 22.5 mt-10 -98.19 -5.48 33.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.377 179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.506 1.129 . . . . 0.0 110.339 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.413 ' O ' ' CB ' ' A' ' 24' ' ' HIS . 0.3 OUTLIER -40.07 -54.06 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.377 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.429 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 2.9 mm-40 -49.0 -70.57 0.09 Allowed 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.467 1.104 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.446 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -49.8 -23.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.375 1.047 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -67.09 -72.15 0.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.528 1.142 . . . . 0.0 109.615 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.429 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.18 -29.02 20.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.35 -16.15 52.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.0 mtm180 -92.01 -11.16 36.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.43 1.081 . . . . 0.0 109.18 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 1.008 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.56 -36.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.377 1.048 . . . . 0.0 109.309 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 1.008 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.38 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.86 -105.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.226 -179.9 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.01 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER 37.65 -95.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.895 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 pt-20 -48.49 -28.52 3.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.527 1.142 . . . . 0.0 110.235 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.8 t -82.97 -63.89 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 109.361 179.983 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.837 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -44.96 -29.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 179.862 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.837 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.1 mt-10 . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' GLU . 40.7 mmm-85 -70.47 -41.24 73.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -73.8 -23.15 59.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 82.2 mt-10 -90.59 -21.19 21.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.332 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -41.53 -52.07 3.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.427 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 4.5 mm-40 -49.89 -71.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.13 -27.93 1.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -67.85 -74.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.427 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.45 -23.38 6.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.49 -32.57 73.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.76 -3.78 54.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.507 1.129 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.356 179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.563 ' O ' HD23 ' A' ' 2' ' ' LEU . 21.8 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.563 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.94 -33.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.1 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.393 179.957 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.452 -0.37 0 N-CA-C 109.603 -0.517 . . . . 0.0 109.603 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -64.1 -105.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.346 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.29 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.67 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.506 ' N ' ' O ' ' A' ' 7' ' ' LEU . 10.2 pt-20 -49.45 -37.46 26.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -71.87 -58.87 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 11' ' ' LEU . 44.7 mt -44.96 -36.95 3.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 109.246 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.0 mt-10 . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.413 ' N ' ' O ' ' A' ' 12' ' ' GLU . 18.7 mmt85 -70.32 -47.45 61.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.75 -21.24 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 84.1 mt-10 -98.14 -14.36 20.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 -179.917 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ALA . 7.3 tt0 . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.171 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.13 -54.79 1.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.426 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.51 -70.6 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.52 -29.63 2.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.217 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.08 -73.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.561 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.426 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.34 -27.02 13.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 109.26 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.95 -27.16 69.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 0.0 109.228 -179.898 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -75.26 -14.33 60.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.243 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.408 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 2.4 mptp? . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 109.31 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.592 ' O ' HD23 ' A' ' 2' ' ' LEU . 13.0 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.592 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.87 -33.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.281 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.8 m . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.449 1.093 . . . . 0.0 110.359 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.1 -105.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.216 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.49 -130.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 10.3 mmp_? 37.43 -94.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.5 pt-20 -48.19 -31.2 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 110.337 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 18.0 t -78.94 -63.2 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.349 179.941 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.405 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.26 -34.86 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.592 1.182 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.5 mt-10 . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.385 1.053 . . . . 0.0 110.333 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.331 -0.618 . . . . 0.0 109.331 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 12' ' ' GLU . 15.5 mmm180 -67.56 -27.62 67.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.888 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -95.02 -14.63 24.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.419 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 40.9 mt-10 -106.27 -2.1 22.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.441 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -40.79 -57.29 1.97 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.435 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.74 -72.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.28 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.45 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.62 -24.86 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.354 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -78.15 -56.01 4.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.571 1.169 . . . . 0.0 109.472 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.435 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.82 -2.42 23.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.471 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m-80 -90.18 -17.37 27.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.249 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.45 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.1 mtt180 -84.91 -14.34 48.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.93 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 t0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.6 -36.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.265 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 110.44 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.555 -0.535 . . . . 0.0 109.555 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.38 -105.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.607 ' O ' HG23 ' A' ' 10' ' ' VAL . 71.0 mt 24.01 -130.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER 37.28 -95.15 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 179.919 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.1 pt-20 -47.45 -28.88 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.607 HG23 ' O ' ' A' ' 7' ' ' LEU . 2.9 t -82.2 -63.69 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.842 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.24 -29.27 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.842 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.0 mt-10 . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' O ' ' A' ' 12' ' ' GLU . 42.8 mmm-85 -65.91 -34.36 77.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -92.47 -14.84 27.89 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.428 1.08 . . . . 0.0 109.283 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 52.5 mt-10 -104.14 0.49 29.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.287 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.36 -53.71 5.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.402 1.064 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -50.04 -67.55 0.25 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.489 1.118 . . . . 0.0 110.22 -179.919 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -49.56 -28.51 5.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 109.358 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -73.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.667 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.41 -22.54 7.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -64.29 -46.15 84.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -59.48 -28.85 67.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.205 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 tmmm? . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.389 179.955 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 t70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.41 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.4 m . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 0.0 110.384 -179.956 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.16 -105.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.19 -130.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.4 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.5 mmp_? 37.5 -94.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.498 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.6 pt-20 -48.1 -31.15 5.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.901 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.413 ' C ' ' N ' ' A' ' 12' ' ' GLU . 15.5 t -79.12 -63.58 1.09 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.472 HD12 ' HB3' ' A' ' 7' ' ' LEU . 40.5 mt -43.66 -27.61 0.33 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.583 1.177 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' ' C ' ' A' ' 10' ' ' VAL . 2.9 mt-10 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.298 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.411 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 13.9 mmm180 -65.11 -68.88 0.33 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 110.335 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.35 -13.83 62.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.938 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 94.8 mt-10 -95.99 -8.98 32.24 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 110.398 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.411 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.425 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -57.58 -50.35 73.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 1.175 . . . . 0.0 110.317 -179.982 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.432 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.1 -71.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.88 -25.47 1.33 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 109.16 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -67.63 0.48 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.432 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.59 -17.73 35.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.41 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -76.36 -15.51 59.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.076 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -74.89 -30.3 61.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.472 1.108 . . . . 0.0 110.323 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.483 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.26 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.7 t0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 175.85 -35.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.255 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.8 m . . . . . 0 C--N 1.323 -0.546 0 O-C-N 124.464 1.103 . . . . 0.0 110.402 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.227 0 N-CA-C 109.657 -0.497 . . . . 0.0 109.657 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.4 -105.8 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 109.374 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.3 mt 24.33 -130.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.351 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.8 mmp_? 37.45 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.62 1.2 . . . . 0.0 110.316 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.502 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.3 pt-20 -48.38 -32.61 7.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.1 t -77.28 -63.02 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 27.3 mt -46.05 -35.22 4.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.388 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.521 1.138 . . . . 0.0 110.311 179.933 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.346 -0.613 . . . . 0.0 109.346 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 48.1 mmm-85 -64.48 -41.41 96.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -87.9 -13.97 40.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 26.6 mt-10 -101.29 -2.09 31.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.401 1.063 . . . . 0.0 110.31 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.24 -55.48 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.402 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -49.58 -70.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.423 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.91 -27.18 2.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -65.75 -72.7 0.15 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 0.0 109.605 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.402 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.37 -32.57 39.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.403 ' N ' ' HG2' ' A' ' 25' ' ' LYS . 0.6 OUTLIER -57.17 -28.24 62.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.301 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.423 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.9 mtt180 -73.4 -17.14 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.407 ' O ' ' HG2' ' A' ' 28' ' ' LYS . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 1.032 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -173.76 -38.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 1.032 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.392 1.057 . . . . 0.0 110.301 -179.893 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.55 -0.537 . . . . 0.0 109.55 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -64.06 -105.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.365 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.0 mt 24.28 -130.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.92 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.37 -94.4 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.96 -32.92 7.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -77.82 -62.15 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 50.2 mt -47.0 -34.64 5.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.8 mt-10 . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.598 1.186 . . . . 0.0 110.293 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.241 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 12' ' ' GLU . 19.9 mmm180 -66.29 -25.93 67.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -96.88 -16.59 20.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.408 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 39.1 mt-10 -104.53 -0.43 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.334 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.408 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.8 OUTLIER -40.28 -57.66 1.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.421 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.6 mm-40 -43.84 -74.91 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 110.243 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.429 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -43.04 -27.33 0.19 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.389 1.056 . . . . 0.0 109.361 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . 0.432 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -75.9 -60.28 2.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 109.596 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.421 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -68.17 -8.12 35.94 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 109.248 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.494 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.2 m-80 -85.19 -19.62 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.429 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.8 mtm180 -77.43 -27.3 52.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 -179.947 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.4 t0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.52 -34.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.275 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.0 m . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.442 179.982 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.598 -0.519 . . . . 0.0 109.598 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.74 -105.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.25 -131.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.409 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.05 -93.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.365 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.509 ' N ' ' O ' ' A' ' 7' ' ' LEU . 4.2 pm0 -48.08 -32.77 7.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.431 ' N ' ' HG2' ' A' ' 9' ' ' GLU . 11.2 t -77.49 -62.74 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.1 mt -42.97 -31.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 15' ' ' ARG . 1.9 mt-10 . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 110.231 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.448 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 12' ' ' GLU . 43.2 mmm-85 -67.32 -30.3 70.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 110.315 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.58 -18.0 27.42 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.412 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 87.3 mt-10 -101.72 -6.3 23.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.412 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -38.8 -57.47 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.307 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.41 -72.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 110.375 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.22 -25.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . 0.447 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.86 -56.16 4.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 109.618 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.83 -2.48 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.475 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.0 OUTLIER -90.06 -22.42 21.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.936 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtt180 -75.48 -18.96 59.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.337 1.023 . . . . 0.0 109.227 -179.902 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -37.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.437 1.085 . . . . 0.0 109.291 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m . . . . . 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.363 -179.892 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.604 -0.517 . . . . 0.0 109.604 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -64.18 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.8 mt 24.18 -130.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 12.0 mmp_? 37.3 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.168 . . . . 0.0 110.331 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.499 ' N ' ' O ' ' A' ' 7' ' ' LEU . 8.4 pt-20 -48.92 -36.94 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.597 1.186 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.4 t -73.23 -58.78 4.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.4 mt -46.31 -36.66 6.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.381 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.6 mt-10 . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.248 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' GLU . 14.0 mmm180 -67.38 -38.93 85.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.34 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.77 -1.67 57.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.41 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 55.5 mt-10 -114.68 -6.16 12.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.215 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.41 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.6 OUTLIER -38.93 -57.02 1.3 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.516 1.135 . . . . 0.0 110.228 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.438 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -43.51 -73.53 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 1.172 . . . . 0.0 110.239 -179.918 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -44.73 -25.42 0.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . 0.415 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.64 -56.09 4.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.579 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.438 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -74.06 -2.31 23.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . 0.474 ' N ' ' O ' ' A' ' 22' ' ' GLU . 1.1 m-80 -90.58 -17.7 26.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.493 1.12 . . . . 0.0 109.358 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.4 mtt180 -80.67 -20.48 42.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.261 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . 0.409 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.904 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.75 -37.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.38 1.05 . . . . 0.0 109.316 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 0.904 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.7 m . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.435 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.6 t60 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.601 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.7 mt -66.02 -106.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.601 ' C ' ' O ' ' A' ' 6' ' ' LEU . 59.6 mt 24.05 -130.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.2 mmp_? 37.45 -94.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 110.216 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.503 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.4 pt-20 -48.36 -34.02 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.7 t -75.62 -62.98 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.39 1.057 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.5 mt -46.12 -35.45 4.99 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 -179.935 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.43 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.426 ' N ' ' O ' ' A' ' 12' ' ' GLU . 45.8 mmm-85 -67.84 -41.33 83.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.249 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.29 -2.11 58.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . 0.419 ' HB3' ' NE2' ' A' ' 21' ' ' GLN . 37.9 mt-10 -112.8 -8.28 13.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.867 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.43 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 110.379 179.932 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.13 -54.65 8.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.425 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.9 -70.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.58 1.175 . . . . 0.0 110.304 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.82 -30.02 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.614 1.196 . . . . 0.0 109.385 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.0 -73.29 0.14 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.418 1.074 . . . . 0.0 109.545 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.425 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.61 -22.21 4.78 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER -68.98 -44.01 73.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.351 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . 0.404 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.8 mtm180 -62.41 -29.06 70.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.226 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . 0.633 ' O ' HD23 ' A' ' 2' ' ' LEU . 5.0 t70 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . 0.633 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.21 -33.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.351 179.955 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.6 m . . . . . 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.379 179.959 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.608 -0.516 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.592 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.84 -105.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.592 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.1 mt 24.21 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.543 1.152 . . . . 0.0 109.439 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.45 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.1 mmt85 37.25 -95.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.59 1.181 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.71 -28.69 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.416 1.072 . . . . 0.0 110.326 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . 0.43 HG23 ' HG2' ' A' ' 9' ' ' GLU . 13.5 t -82.75 -64.28 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.234 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.843 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.6 pp -45.08 -29.84 0.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.843 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.7 mt-10 . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 38.1 mmm-85 -71.21 -36.27 71.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.883 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.17 -19.82 31.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 8.9 mt-10 -92.11 -13.54 30.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.251 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.258 -179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.596 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.44 -31.07 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.98 -71.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -51.11 -22.45 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 109.372 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -66.16 -69.94 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 109.575 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 1.6 pttm -52.73 -32.27 42.2 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -59.92 -31.41 69.81 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.73 -26.55 67.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.3 t0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.7 pp 179.0 -36.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.3 m . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.46 179.977 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 . . . . . 0 N--CA 1.454 -0.233 0 N-CA-C 109.537 -0.542 . . . . 0.0 109.537 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.25 -105.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.9 mt 24.45 -130.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' ARG . . . . . 0.472 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 2.6 mmp_? 37.48 -95.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.566 1.166 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLU . . . . . 0.472 ' N ' ' O ' ' A' ' 7' ' ' LEU . 11.2 pt-20 -47.17 -29.99 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 45.2 t -81.25 -64.04 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.473 1.108 . . . . 0.0 109.233 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.83 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.4 pp -46.05 -28.36 1.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLU . . . . . 0.83 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 mt-10 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 109.408 -0.59 . . . . 0.0 109.408 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' ARG . . . . . 0.414 ' N ' ' O ' ' A' ' 12' ' ' GLU . 13.9 mmm180 -68.52 -34.67 76.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.526 1.141 . . . . 0.0 110.321 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.79 -15.65 41.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 67.1 mt-10 -103.64 -7.73 20.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.601 1.188 . . . . 0.0 110.231 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.9 OUTLIER . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLN . . . . . 0.598 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.37 -31.61 0.06 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.549 1.156 . . . . 0.0 110.261 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -67.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.389 179.95 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -55.75 -19.24 10.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -69.98 -69.31 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.606 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -54.91 -29.24 55.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.27 -22.81 66.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.118 . . . . 0.0 109.211 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -76.29 -20.34 57.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.919 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.638 ' O ' HD23 ' A' ' 2' ' ' LEU . 4.0 t70 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.638 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.09 -33.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.395 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.4 m -67.58 -63.13 1.12 Allowed 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.514 1.134 . . . . 0.0 110.515 179.906 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.453 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.66 -35.73 65.29 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.578 1.174 . . . . 0.0 109.571 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.08 -105.86 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.544 1.152 . . . . 0.0 109.335 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.29 -130.57 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.47 1.107 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER 37.27 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.491 1.119 . . . . 0.0 110.272 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.9 pt-20 -48.17 -33.27 8.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.7 t -76.75 -62.7 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.576 1.172 . . . . 0.0 109.248 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 55.5 mt -46.26 -35.33 5.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 0.0 109.363 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.403 ' O ' ' C ' ' A' ' 13' ' ' NLE . 2.2 mt-10 -80.96 -60.44 2.3 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.474 1.108 . . . . 0.0 110.361 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.486 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.67 -31.52 1.98 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.421 ' N ' ' C ' ' A' ' 13' ' ' NLE . 52.3 mmm-85 -64.72 -41.54 95.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 110.289 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.438 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -87.51 -16.02 35.89 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.309 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.437 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 31.3 mt-10 -99.25 -2.61 36.18 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 110.338 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.465 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.0 OUTLIER -69.46 59.89 0.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.334 179.962 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.465 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.61 -53.21 6.44 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.543 1.152 . . . . 0.0 109.343 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -39.12 -55.37 1.63 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.48 1.113 . . . . 0.0 110.354 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.41 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.81 -70.25 0.1 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.516 1.135 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.428 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.52 -29.62 2.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.57 1.169 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.94 -73.45 0.13 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.585 1.178 . . . . 0.0 109.623 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.41 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.56 -24.18 7.74 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.494 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.7 OUTLIER -65.55 -42.35 92.0 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.275 -179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.428 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 0.8 OUTLIER -58.45 -17.82 23.79 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.502 1.127 . . . . 0.0 110.306 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.413 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.3 OUTLIER -104.5 -44.59 4.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 109.357 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.779 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -55.63 -29.75 59.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.276 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.48 ' O ' HB23 ' A' ' 32' ' ' 2ML . 2.7 mm-40 -91.79 -29.93 16.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.1 . . . . 0.0 110.345 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.767 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.658 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.5 pp -43.04 145.04 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.452 1.095 . . . . 0.0 109.298 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.456 ' O ' HD23 ' A' ' 2' ' ' LEU . 22.6 t0 . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.456 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.5 OUTLIER 173.16 -34.25 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.403 0 O-C-N 124.485 1.116 . . . . 0.0 109.256 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 87.9 m -67.43 -63.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.468 179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.458 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.56 -35.68 65.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.535 1.147 . . . . 0.0 109.536 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.13 -105.88 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.488 1.118 . . . . 0.0 109.357 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.5 mt 24.33 -130.98 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.503 1.127 . . . . 0.0 109.25 179.905 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.418 ' C ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER 37.59 -94.27 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.397 0 O-C-N 124.452 1.095 . . . . 0.0 110.31 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.9 pt-20 -49.12 -35.93 17.67 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 110.273 -179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.6 t -73.54 -60.08 2.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.47 1.106 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.476 HD12 ' HB3' ' A' ' 7' ' ' LEU . 47.7 mt -46.31 -36.24 6.09 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.522 1.139 . . . . 0.0 109.303 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.406 ' O ' ' C ' ' A' ' 13' ' ' NLE . 3.6 mt-10 -82.87 -55.39 4.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.236 -179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.481 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -44.44 -29.84 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.098 . . . . 0.0 109.256 -179.906 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.481 ' N ' ' C ' ' A' ' 13' ' ' NLE . 43.0 mmm-85 -67.35 -45.14 77.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.486 1.116 . . . . 0.0 110.257 179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.448 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -82.5 -17.19 46.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.39 1.056 . . . . 0.0 109.295 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.442 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 56.1 mt-10 -97.01 -5.86 36.71 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 110.254 -179.903 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -68.78 64.56 0.12 Allowed 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.456 1.098 . . . . 0.0 110.25 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.442 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -80.06 -52.7 7.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.51 1.132 . . . . 0.0 109.311 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -38.98 -55.59 1.53 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.355 179.935 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.416 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.91 -70.42 0.09 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 0.0 110.295 -179.978 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.5 -28.97 2.44 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.547 1.154 . . . . 0.0 109.312 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -66.83 -73.65 0.13 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 0.0 109.694 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.416 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -51.81 -22.55 3.77 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.466 1.104 . . . . 0.0 109.301 179.903 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.773 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -67.63 -40.71 84.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.58 1.175 . . . . 0.0 109.309 -179.979 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.5 mtt180 -62.38 -14.61 42.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.93 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.493 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 1.4 mptp? -107.51 -40.08 5.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.631 1.207 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.855 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.2 OUTLIER -50.09 -25.34 3.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 0.0 109.278 179.917 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.458 ' O ' ' CG1' ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.571 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.7 OUTLIER -83.16 -25.12 32.17 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.568 1.167 . . . . 0.0 110.27 -179.969 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.855 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.49 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -42.69 153.67 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.477 1.111 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 13.8 t0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.264 -0.643 . . . . 0.0 109.264 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.24 -34.55 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.408 1.067 . . . . 0.0 109.391 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 95.6 m -67.51 -63.43 1.06 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.522 1.139 . . . . 0.0 110.406 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.453 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.77 -35.58 65.0 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.064 . . . . 0.0 109.598 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.24 -105.77 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.495 1.122 . . . . 0.0 109.311 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.4 mt 24.33 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.564 1.165 . . . . 0.0 109.27 179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.48 -94.41 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.4 pt-20 -48.17 -31.73 6.1 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.361 1.038 . . . . 0.0 110.379 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 12.6 t -78.67 -62.79 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.8 mt -46.2 -35.38 5.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.328 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.433 ' O ' ' N ' ' A' ' 15' ' ' ARG . 3.0 mt-10 -80.39 -60.66 2.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.575 1.172 . . . . 0.0 110.314 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.475 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.03 -33.72 5.06 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 1.111 . . . . 0.0 109.399 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 12' ' ' GLU . 10.2 mmt85 -66.27 -36.97 84.37 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.483 1.115 . . . . 0.0 110.265 179.915 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.452 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -88.82 -17.78 29.04 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 109.327 -179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.453 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 54.1 mt-10 -101.39 0.24 36.6 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.465 1.103 . . . . 0.0 110.357 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -68.72 62.76 0.11 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.482 1.114 . . . . 0.0 110.333 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.453 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.56 -52.54 5.76 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.561 1.163 . . . . 0.0 109.354 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.407 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.3 OUTLIER -38.9 -52.37 1.76 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.468 1.105 . . . . 0.0 110.229 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.3 tp10 -48.52 -74.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.585 1.178 . . . . 0.0 110.294 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -46.51 -25.83 0.76 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.553 1.158 . . . . 0.0 109.336 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.414 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.5 OUTLIER -70.71 -67.88 0.47 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.637 -179.941 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.75 -16.27 26.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 109.314 179.922 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.546 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.5 OUTLIER -77.34 -18.33 57.52 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 8.3 mtm180 -71.4 -30.47 66.15 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.133 . . . . 0.0 110.246 -179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.498 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -89.76 -18.83 25.6 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.125 . . . . 0.0 109.32 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 1.001 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.1 OUTLIER -84.74 -29.18 25.74 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.454 1.096 . . . . 0.0 109.262 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 23.8 pt-20 -91.89 -26.57 18.4 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.442 1.089 . . . . 0.0 110.208 -179.94 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 1.001 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.615 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.4 pp -66.85 -14.21 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 109.243 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.1 t0 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.367 -0.605 . . . . 0.0 109.367 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 1.006 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.55 -36.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.448 1.093 . . . . 0.0 109.326 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 1.006 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.85 -64.28 0.89 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 110.408 179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.439 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.93 -35.89 62.17 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.484 1.115 . . . . 0.0 109.652 179.939 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.594 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.91 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.432 1.082 . . . . 0.0 109.261 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.594 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 109.367 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.416 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.7 mmp_? 37.33 -94.09 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.55 1.157 . . . . 0.0 110.309 179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.501 ' N ' ' O ' ' A' ' 7' ' ' LEU . 6.3 pt-20 -49.17 -36.8 20.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.536 1.148 . . . . 0.0 110.378 179.926 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.4 t -72.67 -59.9 2.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.589 1.181 . . . . 0.0 109.279 179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.427 ' CD1' ' HB3' ' A' ' 7' ' ' LEU . 45.0 mt -44.04 -35.15 1.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 109.314 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.448 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.3 mt-10 -85.77 -51.86 6.15 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.102 . . . . 0.0 110.353 179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.465 ' HE3' ' HB2' ' A' ' 13' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -56.64 -31.93 64.84 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 109.352 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 12' ' ' GLU . 2.0 mmp_? -69.4 -42.91 74.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.583 1.177 . . . . 0.0 110.295 179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -80.91 -10.36 59.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.588 1.18 . . . . 0.0 109.287 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.447 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 79.8 mt-10 -107.84 -8.59 15.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.461 1.101 . . . . 0.0 110.208 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.47 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.0 OUTLIER -69.31 59.8 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.097 . . . . 0.0 110.176 -179.832 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.47 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.95 -43.29 18.26 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.286 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.422 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.55 -54.62 9.02 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.44 1.087 . . . . 0.0 110.271 179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.413 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.86 -70.11 0.11 Allowed 'General case' 0 C--N 1.323 -0.565 0 O-C-N 124.468 1.105 . . . . 0.0 110.213 -179.954 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.8 -29.8 3.48 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.437 1.086 . . . . 0.0 109.313 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.27 -73.28 0.14 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.592 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.413 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.23 -27.72 23.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.09 . . . . 0.0 109.367 179.921 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.852 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.8 OUTLIER -60.14 -39.27 85.74 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.457 1.098 . . . . 0.0 109.241 -179.919 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.426 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.2 mtt85 -62.81 -14.5 46.17 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.49 1.119 . . . . 0.0 110.293 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.411 ' NZ ' ' HB3' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -96.03 -25.95 15.72 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.431 1.082 . . . . 0.0 109.306 -179.933 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.852 HD23 ' HA ' ' A' ' 26' ' ' ASN . 0.4 OUTLIER -81.86 -22.74 36.78 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.436 1.085 . . . . 0.0 109.239 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -102.47 -20.69 14.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 0.0 110.337 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.808 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.513 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -50.38 -35.47 12.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.388 1.055 . . . . 0.0 109.271 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.464 ' N ' HD12 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.485 1.115 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.0 t70 . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 1.019 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.46 -36.88 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.441 1.088 . . . . 0.0 109.263 179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 1.019 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m -66.83 -64.16 0.91 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.551 1.157 . . . . 0.0 110.405 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.443 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.81 -36.09 62.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 109.584 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -63.72 -105.36 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.1 mt 24.09 -130.68 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.405 1.066 . . . . 0.0 109.322 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.47 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 1.2 mmt180 37.0 -95.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 0.0 110.307 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.48 ' N ' ' O ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -47.47 -28.78 2.33 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.433 1.083 . . . . 0.0 110.282 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 16.4 t -82.26 -63.56 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.546 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.841 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.54 -29.74 1.93 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.241 -179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.841 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.6 mt-10 -86.82 -55.07 4.01 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.459 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.442 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -46.67 -33.4 4.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.278 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . . . . . . . . . 42.3 mmm-85 -66.21 -38.47 88.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.429 1.081 . . . . 0.0 110.318 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.433 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -88.76 -13.83 38.59 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.512 1.133 . . . . 0.0 109.364 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.438 ' N ' ' O ' ' A' ' 13' ' ' NLE . 43.7 mt-10 -103.84 -1.53 27.65 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 0.0 110.257 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER -68.81 63.85 0.12 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.927 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.436 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -79.39 -53.42 6.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.519 1.137 . . . . 0.0 109.365 179.929 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -38.86 -55.05 1.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.44 1.087 . . . . 0.0 110.336 179.875 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.411 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.82 -71.03 0.08 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 110.269 -179.944 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.54 -28.74 2.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.559 1.162 . . . . 0.0 109.322 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -65.1 -72.87 0.14 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.525 1.141 . . . . 0.0 109.677 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.411 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.77 -32.87 45.92 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.533 1.145 . . . . 0.0 109.319 179.913 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.687 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -56.5 -31.48 64.11 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.443 1.089 . . . . 0.0 109.298 179.99 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.443 ' O ' ' CG ' ' A' ' 30' ' ' NLE . 1.8 mtt180 -70.33 -19.74 63.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 0.0 110.197 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.631 ' HD3' HD11 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -100.66 -43.7 6.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.109 . . . . 0.0 109.318 -179.961 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.783 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -50.72 -24.39 3.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.458 1.099 . . . . 0.0 109.308 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.443 ' CG ' ' O ' ' A' ' 27' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.503 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.7 OUTLIER -82.35 -25.48 33.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.46 1.1 . . . . 0.0 110.264 179.994 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.756 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.404 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.4 pp -45.15 -35.36 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.453 1.096 . . . . 0.0 109.362 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.435 1.084 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 1.02 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -36.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 0.0 109.389 179.934 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 1.02 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.62 -64.26 0.89 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 1.154 . . . . 0.0 110.391 179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.424 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.24 -35.78 61.37 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.166 . . . . 0.0 109.661 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.5 mt -63.94 -105.21 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 109.29 179.953 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.5 mt 24.1 -130.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 109.341 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.424 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.35 -94.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.462 1.101 . . . . 0.0 110.257 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' N ' ' O ' ' A' ' 7' ' ' LEU . 7.5 pt-20 -48.69 -36.21 15.67 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.561 1.163 . . . . 0.0 110.392 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 20.0 t -72.61 -62.97 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.441 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.32 -35.21 5.14 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.525 1.141 . . . . 0.0 109.276 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.41 ' O ' ' C ' ' A' ' 13' ' ' NLE . 1.8 mt-10 -80.68 -58.64 3.01 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.429 1.081 . . . . 0.0 110.283 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.488 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -43.19 -30.58 0.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.504 1.127 . . . . 0.0 109.242 -179.951 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.488 ' N ' ' C ' ' A' ' 13' ' ' NLE . 43.8 mmm-85 -66.19 -47.14 74.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -82.03 -14.04 56.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.386 179.928 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 18.9 mt-10 -98.28 -7.19 29.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.568 1.168 . . . . 0.0 110.255 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.456 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.0 OUTLIER -68.86 63.0 0.11 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.573 1.17 . . . . 0.0 110.339 -179.946 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.456 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.42 ' N ' ' HG ' ' A' ' 19' ' ' 2ML . . . -85.69 -52.04 6.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.094 . . . . 0.0 109.319 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -38.9 -55.88 1.47 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.419 1.074 . . . . 0.0 110.318 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.403 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.18 -69.99 0.11 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 0.0 110.262 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.424 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.75 -30.62 4.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.519 1.137 . . . . 0.0 109.297 179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -65.84 -73.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.494 1.121 . . . . 0.0 109.54 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.403 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.86 -29.84 30.33 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.131 . . . . 0.0 109.325 -179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.587 ' ND2' ' OE1' ' A' ' 22' ' ' GLU . 0.7 OUTLIER -57.12 -40.63 77.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.206 -179.969 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.424 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 3.6 mtm180 -64.54 -12.08 41.03 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.582 1.176 . . . . 0.0 110.319 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -101.44 -54.33 2.79 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.307 179.95 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 1.005 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.9 OUTLIER -52.75 -22.54 5.38 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.46 1.1 . . . . 0.0 109.288 -179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.47 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.468 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -91.99 -27.02 18.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.143 . . . . 0.0 110.315 -179.989 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 1.005 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.486 ' C ' HD12 ' A' ' 33' ' ' ILE . 2.0 pp -51.89 -32.58 14.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.557 1.16 . . . . 0.0 109.277 -179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.498 1.124 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.265 -0.643 . . . . 0.0 109.265 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 1.013 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.52 -37.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.26 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 1.013 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.98 -64.13 0.92 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.488 1.118 . . . . 0.0 110.428 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.465 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.93 -36.04 62.15 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.621 1.201 . . . . 0.0 109.632 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.77 -105.3 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.403 1.064 . . . . 0.0 109.309 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.8 mt 24.12 -130.59 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.463 1.102 . . . . 0.0 109.256 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.421 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.44 -94.18 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.537 1.148 . . . . 0.0 110.343 -179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.504 ' N ' ' O ' ' A' ' 7' ' ' LEU . 9.4 pt-20 -49.17 -36.04 18.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.402 1.064 . . . . 0.0 110.32 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.5 t -73.28 -60.27 2.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 109.308 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 23.3 mt -45.64 -36.54 4.89 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.536 1.148 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . . . . . . . . . 2.4 mt-10 -82.98 -54.73 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 110.314 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.483 ' C ' ' N ' ' A' ' 15' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.445 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -44.91 -29.27 0.78 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.514 1.134 . . . . 0.0 109.275 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.483 ' N ' ' C ' ' A' ' 13' ' ' NLE . 20.6 mmm180 -67.61 -46.63 72.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.3 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.412 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -79.65 -19.4 49.21 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.65 1.219 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 72.7 mt-10 -98.22 -3.63 37.09 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.462 1.102 . . . . 0.0 110.307 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.445 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER -67.63 67.92 0.1 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.392 1.057 . . . . 0.0 110.265 -179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.454 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.454 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -72.38 -53.13 13.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 0.0 109.275 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.418 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.5 OUTLIER -38.88 -55.53 1.51 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.121 . . . . 0.0 110.329 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.28 -69.4 0.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.462 1.101 . . . . 0.0 110.302 179.982 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.419 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.53 -29.56 4.32 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.554 1.159 . . . . 0.0 109.317 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -66.91 -73.19 0.14 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.444 1.09 . . . . 0.0 109.612 179.887 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.45 -22.87 5.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.367 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.447 ' HA ' ' CD2' ' A' ' 29' ' ' LEU . 0.6 OUTLIER -65.38 -37.8 88.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.533 1.145 . . . . 0.0 109.377 179.915 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.419 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtm-85 -71.21 -8.88 56.57 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 110.36 179.933 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.408 ' HD2' ' N ' ' A' ' 29' ' ' LEU . 0.0 OUTLIER -107.95 -53.0 2.69 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.51 1.131 . . . . 0.0 109.314 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.507 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 1.1 pp -55.42 -21.96 18.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 109.276 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.445 ' HE3' ' HB3' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -107.32 -18.04 13.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.123 . . . . 0.0 110.268 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.582 ' C ' HD13 ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.53 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.0 OUTLIER -74.89 113.18 13.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 0.0 109.36 179.884 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.8 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.375 -0.602 . . . . 0.0 109.375 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.896 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.6 -37.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.414 1.071 . . . . 0.0 109.275 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.896 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.4 m -67.15 -63.9 0.96 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.406 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.445 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.8 t60 -74.32 -35.82 63.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.576 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.597 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.12 -105.79 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.269 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.597 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.11 -130.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 0.0 109.35 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.467 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.0 mmp_? 37.55 -95.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.409 1.068 . . . . 0.0 110.249 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.476 ' N ' ' O ' ' A' ' 7' ' ' LEU . 14.4 pt-20 -48.07 -28.76 3.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 110.323 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 10.9 t -82.18 -63.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.535 1.147 . . . . 0.0 109.305 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.819 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.2 pp -46.77 -27.24 1.14 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.819 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.3 mt-10 -89.54 -54.93 3.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.43 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.09 -31.62 3.53 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.501 1.125 . . . . 0.0 109.331 179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.42 ' N ' ' C ' ' A' ' 13' ' ' NLE . 44.9 mmm-85 -64.72 -44.07 91.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.933 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.64 -15.27 42.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 22.5 mt-10 -98.19 -5.48 33.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 0.0 110.377 179.936 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -68.84 63.41 0.11 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.506 1.129 . . . . 0.0 110.339 179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.444 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.444 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -69.14 -54.12 16.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.413 ' O ' ' CB ' ' A' ' 24' ' ' HIS . 0.3 OUTLIER -40.07 -54.06 2.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.569 1.168 . . . . 0.0 110.377 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.429 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 2.9 mm-40 -49.0 -70.57 0.09 Allowed 'General case' 0 C--N 1.327 -0.404 0 O-C-N 124.467 1.104 . . . . 0.0 110.274 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.446 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -49.8 -23.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.375 1.047 . . . . 0.0 109.284 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.413 ' CB ' ' O ' ' A' ' 21' ' ' GLN . 0.7 OUTLIER -67.09 -72.15 0.18 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.528 1.142 . . . . 0.0 109.615 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.429 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.18 -29.02 20.44 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.109 . . . . 0.0 109.325 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.35 -16.15 52.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 109.315 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.446 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.0 mtm180 -92.01 -11.16 36.78 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 110.273 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.444 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -112.25 -57.12 2.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.43 1.081 . . . . 0.0 109.18 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.784 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 1.9 pp -51.25 -23.89 3.91 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.144 . . . . 0.0 109.335 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.421 ' HG2' ' N ' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.508 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.1 OUTLIER -86.26 -24.71 25.88 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 110.241 -179.891 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.784 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.418 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.6 pp -51.87 141.39 5.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.325 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 1.008 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.56 -36.86 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.377 1.048 . . . . 0.0 109.309 179.983 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 1.008 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.99 -64.3 0.88 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 0.0 110.38 179.931 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.452 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.73 -36.04 62.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.574 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.598 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.86 -105.39 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.497 1.123 . . . . 0.0 109.226 -179.9 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.598 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.2 mt 24.01 -130.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 109.27 -179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.5 OUTLIER 37.65 -95.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.43 1.081 . . . . 0.0 110.283 -179.895 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.486 ' N ' ' O ' ' A' ' 7' ' ' LEU . 12.4 pt-20 -48.49 -28.52 3.38 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.527 1.142 . . . . 0.0 110.235 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.494 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 14.8 t -82.97 -63.89 1.11 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.399 1.062 . . . . 0.0 109.361 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.837 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -44.96 -29.33 0.81 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 109.327 179.862 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.837 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.1 mt-10 -88.02 -53.48 4.71 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.548 1.155 . . . . 0.0 110.303 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.494 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.421 ' N ' ' HD3' ' A' ' 13' ' ' NLE . . . -52.29 -35.31 50.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.936 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.435 ' N ' ' O ' ' A' ' 12' ' ' GLU . 40.7 mmm-85 -70.47 -41.24 73.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 110.324 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -73.8 -23.15 59.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.428 1.08 . . . . 0.0 109.337 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.449 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 82.2 mt-10 -90.59 -21.19 21.86 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.434 1.084 . . . . 0.0 110.332 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -66.66 71.2 0.08 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.515 1.134 . . . . 0.0 110.292 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.474 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.474 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -70.77 -52.42 20.83 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.602 1.189 . . . . 0.0 109.326 179.904 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -41.53 -52.07 3.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.427 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 4.5 mm-40 -49.89 -71.14 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.433 1.083 . . . . 0.0 110.266 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.13 -27.93 1.6 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 0.0 109.342 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -67.85 -74.03 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.481 1.113 . . . . 0.0 109.62 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.427 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.1 OUTLIER -52.45 -23.38 6.03 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -62.49 -32.57 73.5 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -81.76 -3.78 54.69 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.507 1.129 . . . . 0.0 110.324 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.452 ' O ' ' N ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -110.64 -59.19 1.99 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.114 . . . . 0.0 109.356 179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.912 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 4.6 pp -49.65 -25.03 2.54 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.447 1.092 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.422 ' HG2' ' N ' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.542 ' O ' HB23 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -81.28 -24.82 37.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 -179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.912 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.415 ' H ' HG23 ' A' ' 33' ' ' ILE . 1.0 OUTLIER -55.13 150.05 2.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.517 1.136 . . . . 0.0 109.219 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.443 1.089 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.563 ' O ' HD23 ' A' ' 2' ' ' LEU . 21.8 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.563 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.94 -33.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.127 . . . . 0.0 109.318 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.1 m -67.52 -63.35 1.08 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.393 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.462 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.65 -35.65 65.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.534 1.146 . . . . 0.0 109.603 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -64.1 -105.87 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.452 1.095 . . . . 0.0 109.346 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.29 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.451 1.094 . . . . 0.0 109.254 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.412 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.2 mmp_? 37.67 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 110.303 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.506 ' N ' ' O ' ' A' ' 7' ' ' LEU . 10.2 pt-20 -49.45 -37.46 26.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 110.315 179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.8 t -71.87 -58.87 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.312 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.404 HD23 ' HA ' ' A' ' 11' ' ' LEU . 44.7 mt -44.96 -36.95 3.64 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 0.0 109.246 -179.914 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.413 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.0 mt-10 -83.54 -52.24 6.65 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.484 ' HE3' ' HB2' ' A' ' 13' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.461 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -52.11 -33.16 38.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 0.0 109.323 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.503 ' O ' ' CD2' ' A' ' 19' ' ' 2ML . 18.7 mmt85 -70.32 -47.45 61.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.458 1.099 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -69.75 -21.24 63.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 109.277 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 84.1 mt-10 -98.14 -14.36 20.45 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.333 -179.917 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.759 ' C ' HD22 ' A' ' 19' ' ' 2ML . 7.3 tt0 -85.77 77.23 9.8 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.482 1.114 . . . . 0.0 110.171 -179.942 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.759 HD22 ' C ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.17 -54.9 4.32 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.44 1.087 . . . . 0.0 109.291 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -39.13 -54.79 1.72 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 0.0 110.302 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.426 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -47.51 -70.6 0.09 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.548 1.155 . . . . 0.0 110.259 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.52 -29.63 2.94 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 0.0 109.217 -179.914 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.7 OUTLIER -66.08 -73.41 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.561 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.426 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.34 -27.02 13.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 109.26 -179.963 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.538 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -62.95 -27.16 69.2 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.41 1.069 . . . . 0.0 109.228 -179.898 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 1.7 mtm180 -75.26 -14.33 60.51 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 110.243 -179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.487 ' O ' ' CG ' ' A' ' 31' ' ' GLU . 2.4 mptp? -108.88 -42.66 4.41 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.436 1.085 . . . . 0.0 109.31 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.886 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.3 OUTLIER -52.86 -22.83 5.94 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.436 1.085 . . . . 0.0 109.231 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.481 ' HE3' ' HB3' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.487 ' CG ' ' O ' ' A' ' 28' ' ' LYS . 0.4 OUTLIER -92.26 -25.46 18.6 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.39 1.056 . . . . 0.0 110.312 -179.934 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.886 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.543 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.8 pp -54.2 142.47 7.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.421 1.076 . . . . 0.0 109.342 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.54 0 O-C-N 124.455 1.097 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.592 ' O ' HD23 ' A' ' 2' ' ' LEU . 13.0 t0 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.592 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.87 -33.66 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 1.156 . . . . 0.0 109.281 -179.958 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.8 m -67.41 -63.35 1.08 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.449 1.093 . . . . 0.0 110.359 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.455 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.67 -35.66 65.24 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 0.0 109.537 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.1 -105.94 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 109.216 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.49 -130.78 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 1.091 . . . . 0.0 109.318 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 10.3 mmp_? 37.43 -94.48 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.501 1.126 . . . . 0.0 110.3 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.5 pt-20 -48.19 -31.2 5.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.567 1.167 . . . . 0.0 110.337 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.598 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 18.0 t -78.94 -63.2 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 0.0 109.349 179.941 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.405 HD12 ' HB3' ' A' ' 7' ' ' LEU . 49.8 mt -46.26 -34.86 4.75 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.592 1.182 . . . . 0.0 109.321 179.955 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.45 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.5 mt-10 -81.63 -54.06 5.72 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.385 1.053 . . . . 0.0 110.333 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.598 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.441 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -53.31 -36.48 61.28 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.525 1.141 . . . . 0.0 109.331 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.45 ' N ' ' O ' ' A' ' 12' ' ' GLU . 15.5 mmm180 -67.56 -27.62 67.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.888 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -95.02 -14.63 24.16 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.545 1.153 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 40.9 mt-10 -106.27 -2.1 22.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.34 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.0 OUTLIER -69.18 61.56 0.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.306 -179.946 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.449 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.48 -45.58 11.68 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.325 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -40.79 -57.29 1.97 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.319 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.435 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.74 -72.55 0.06 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.548 1.155 . . . . 0.0 110.28 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.45 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.62 -24.86 0.39 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.354 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.41 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -78.15 -56.01 4.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.571 1.169 . . . . 0.0 109.472 -179.942 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.435 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.82 -2.42 23.53 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 -179.901 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.591 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.1 m-80 -90.18 -17.37 27.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 1.106 . . . . 0.0 109.249 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.45 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.1 mtt180 -84.91 -14.34 48.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.444 1.09 . . . . 0.0 110.271 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -97.5 -48.13 5.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.414 1.071 . . . . 0.0 109.287 -179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.669 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.9 OUTLIER -54.47 -23.91 18.15 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.385 1.053 . . . . 0.0 109.348 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.404 ' HG3' ' C ' ' A' ' 27' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 3.7 mt-10 -104.31 -20.41 13.77 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 0.0 110.288 -179.922 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.669 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.466 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -50.21 -31.62 8.2 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 109.246 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 t0 . . . . . 0 N--CA 1.454 -0.264 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.6 -36.94 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.265 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.8 m -66.89 -64.16 0.91 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 0.0 110.44 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.442 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -74.82 -36.37 62.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.53 1.144 . . . . 0.0 109.555 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -63.38 -105.28 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 0.0 109.325 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.607 ' O ' HG23 ' A' ' 10' ' ' VAL . 71.0 mt 24.01 -130.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.483 1.114 . . . . 0.0 109.26 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.468 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 0.6 OUTLIER 37.28 -95.15 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.454 1.096 . . . . 0.0 110.26 179.919 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.1 pt-20 -47.45 -28.88 2.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.561 1.163 . . . . 0.0 110.269 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.607 HG23 ' O ' ' A' ' 7' ' ' LEU . 2.9 t -82.2 -63.69 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.466 1.104 . . . . 0.0 109.315 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.842 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.5 pp -46.24 -29.27 1.53 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.542 1.151 . . . . 0.0 109.297 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.842 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.0 mt-10 -87.13 -56.35 3.41 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.485 1.116 . . . . 0.0 110.32 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.451 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.91 -34.44 9.04 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.419 1.074 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' O ' ' A' ' 12' ' ' GLU . 42.8 mmm-85 -65.91 -34.36 77.94 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.519 1.137 . . . . 0.0 110.319 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.439 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -92.47 -14.84 27.89 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.428 1.08 . . . . 0.0 109.283 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.442 ' N ' ' O ' ' A' ' 13' ' ' NLE . 52.5 mt-10 -104.14 0.49 29.68 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 110.252 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.453 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER -69.55 59.92 0.14 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.566 1.166 . . . . 0.0 110.287 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.462 HD13 ' N ' ' A' ' 20' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.462 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -74.49 -51.16 15.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.448 1.092 . . . . 0.0 109.274 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -43.36 -53.71 5.13 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.402 1.064 . . . . 0.0 110.3 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.396 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -50.04 -67.55 0.25 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.489 1.118 . . . . 0.0 110.22 -179.919 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -49.56 -28.51 5.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.571 1.17 . . . . 0.0 109.358 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.8 OUTLIER -68.63 -73.41 0.15 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.667 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.396 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -53.41 -22.54 7.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 179.936 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER -64.29 -46.15 84.87 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtt-85 -59.48 -28.85 67.39 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.413 1.071 . . . . 0.0 110.205 -179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 1.3 tmmm? -70.43 -62.61 1.32 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.553 1.158 . . . . 0.0 109.389 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.981 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 4.6 pp -57.45 -20.42 30.41 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -81.1 -32.81 33.7 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.365 179.921 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.981 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.523 HG23 ' O ' ' A' ' 29' ' ' LEU . 1.3 pp -50.86 160.18 0.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.448 1.093 . . . . 0.0 109.27 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 t70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.41 -34.69 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 0.0 109.337 -179.897 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.4 m -67.44 -63.26 1.1 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.552 1.157 . . . . 0.0 110.384 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.436 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.72 -35.62 65.12 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.084 . . . . 0.0 109.602 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.596 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.16 -105.83 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.473 1.108 . . . . 0.0 109.273 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.596 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.19 -130.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.4 -179.915 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.5 mmp_? 37.5 -94.42 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.51 1.131 . . . . 0.0 110.303 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.498 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.6 pt-20 -48.1 -31.15 5.2 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.498 1.124 . . . . 0.0 110.304 179.901 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.413 ' C ' ' N ' ' A' ' 12' ' ' GLU . 15.5 t -79.12 -63.58 1.09 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.439 1.087 . . . . 0.0 109.272 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.472 HD12 ' HB3' ' A' ' 7' ' ' LEU . 40.5 mt -43.66 -27.61 0.33 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.583 1.177 . . . . 0.0 109.271 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.413 ' N ' ' C ' ' A' ' 10' ' ' VAL . 2.9 mt-10 -81.14 -65.6 0.99 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.46 1.1 . . . . 0.0 110.298 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.541 ' CG ' ' N ' ' A' ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.541 ' N ' ' CG ' ' A' ' 13' ' ' NLE . . . -48.45 -28.65 3.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.29 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.426 ' N ' ' C ' ' A' ' 13' ' ' NLE . 13.9 mmm180 -65.11 -68.88 0.33 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.447 1.092 . . . . 0.0 110.335 179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -67.35 -13.83 62.36 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.345 179.938 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.455 ' N ' ' O ' ' A' ' 13' ' ' NLE . 94.8 mt-10 -95.99 -8.98 32.24 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.43 1.081 . . . . 0.0 110.398 179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.482 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.1 OUTLIER -76.46 59.31 1.44 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 0.0 110.347 -179.998 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.482 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.407 ' N ' HD13 ' A' ' 19' ' ' 2ML . . . -72.53 -37.48 68.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 1.099 . . . . 0.0 109.347 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.425 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -57.58 -50.35 73.41 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 1.175 . . . . 0.0 110.317 -179.982 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.432 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.1 -71.31 0.08 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 0.0 110.315 179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -47.88 -25.47 1.33 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.493 1.121 . . . . 0.0 109.16 -179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -70.27 -67.63 0.48 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 109.577 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.432 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -59.59 -17.73 35.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 109.311 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.584 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.5 OUTLIER -76.36 -15.51 59.95 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.076 . . . . 0.0 109.335 179.944 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -74.89 -30.3 61.26 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.472 1.108 . . . . 0.0 110.323 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.483 ' CD ' ' HA ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -90.9 -23.47 20.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.472 1.107 . . . . 0.0 109.26 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.957 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.2 OUTLIER -78.4 -20.98 49.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.241 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.406 ' HA ' HD11 ' A' ' 33' ' ' ILE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -106.12 -22.11 12.95 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.125 . . . . 0.0 110.324 179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.957 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.607 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.1 OUTLIER -93.66 119.39 41.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.534 1.146 . . . . 0.0 109.282 -179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.492 1.12 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.7 t0 . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER 175.85 -35.34 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 0.0 109.255 -179.929 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.8 m -67.3 -63.31 1.09 Allowed 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.464 1.103 . . . . 0.0 110.402 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.451 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.72 -35.43 65.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 109.657 179.881 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.6 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.1 mt -64.4 -105.8 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.437 1.086 . . . . 0.0 109.374 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.6 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.3 mt 24.33 -130.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.442 1.089 . . . . 0.0 109.351 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.415 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.8 mmp_? 37.45 -94.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.62 1.2 . . . . 0.0 110.316 179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.502 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.3 pt-20 -48.38 -32.61 7.81 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 14.1 t -77.28 -63.02 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.488 1.118 . . . . 0.0 109.284 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 27.3 mt -46.05 -35.22 4.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.388 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.417 ' O ' ' C ' ' A' ' 13' ' ' NLE . 3.1 mt-10 -81.23 -59.75 2.53 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.521 1.138 . . . . 0.0 110.311 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.491 ' CB ' ' O ' ' A' ' 9' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.446 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.42 -32.51 2.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.454 1.096 . . . . 0.0 109.346 179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.434 ' N ' ' C ' ' A' ' 13' ' ' NLE . 48.1 mmm-85 -64.48 -41.41 96.5 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.479 1.112 . . . . 0.0 110.322 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -87.9 -13.97 40.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.487 1.117 . . . . 0.0 109.278 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.432 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 26.6 mt-10 -101.29 -2.09 31.97 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.515 1.134 . . . . 0.0 110.288 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.73 60.97 0.16 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.401 1.063 . . . . 0.0 110.31 179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.432 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -83.38 -52.64 6.36 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.368 1.043 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -39.24 -55.48 1.67 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.411 1.069 . . . . 0.0 110.26 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.402 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -49.58 -70.0 0.1 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.566 1.167 . . . . 0.0 110.269 179.938 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.423 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -48.91 -27.18 2.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 0.0 109.363 -179.916 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.9 OUTLIER -65.75 -72.7 0.15 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.517 1.136 . . . . 0.0 109.605 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.402 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.37 -32.57 39.15 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.743 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -57.17 -28.24 62.61 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.467 1.105 . . . . 0.0 109.301 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.423 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.9 mtt180 -73.4 -17.14 61.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.555 1.16 . . . . 0.0 110.307 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.459 ' HD3' ' N ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -90.39 -23.02 21.19 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.32 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 1.002 ' HA ' HD22 ' A' ' 32' ' ' 2ML . 0.4 OUTLIER -83.69 -30.1 27.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.501 1.126 . . . . 0.0 109.225 -179.931 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 13.7 pt-20 -81.76 -28.08 33.46 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.54 1.15 . . . . 0.0 110.255 -179.948 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 1.002 HD22 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.2 pp -54.5 151.52 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.526 1.142 . . . . 0.0 109.345 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.2 t0 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.245 -0.65 . . . . 0.0 109.245 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 1.032 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -173.76 -38.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.252 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 1.032 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.93 -64.32 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.392 1.057 . . . . 0.0 110.301 -179.893 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.448 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.02 -35.83 61.95 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.461 1.101 . . . . 0.0 109.55 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.2 mt -64.06 -105.26 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.365 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.0 mt 24.28 -130.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.92 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.4 ' C ' ' O ' ' A' ' 7' ' ' LEU . 4.5 mmt85 37.37 -94.4 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.449 1.093 . . . . 0.0 110.341 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.496 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.96 -32.92 7.03 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.502 1.126 . . . . 0.0 110.303 179.923 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.572 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 15.8 t -77.82 -62.15 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 50.2 mt -47.0 -34.64 5.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.498 1.124 . . . . 0.0 109.316 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.455 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.8 mt-10 -82.49 -53.64 5.82 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.598 1.186 . . . . 0.0 110.293 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.572 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.449 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -53.41 -37.89 62.92 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.522 1.139 . . . . 0.0 109.248 -179.942 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.455 ' N ' ' O ' ' A' ' 12' ' ' GLU . 19.9 mmm180 -66.29 -25.93 67.08 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.48 1.112 . . . . 0.0 110.28 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -96.88 -16.59 20.64 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.441 1.088 . . . . 0.0 109.29 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.44 ' N ' ' O ' ' A' ' 13' ' ' NLE . 39.1 mt-10 -104.53 -0.43 27.8 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 0.0 110.334 179.925 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -69.85 63.03 0.2 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.139 . . . . 0.0 110.298 179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.417 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -86.65 -46.52 9.99 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.152 . . . . 0.0 109.321 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.408 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.8 OUTLIER -40.28 -57.66 1.69 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.107 . . . . 0.0 110.297 -179.964 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.421 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 1.6 mm-40 -43.84 -74.91 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.125 . . . . 0.0 110.243 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.429 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -43.04 -27.33 0.19 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.389 1.056 . . . . 0.0 109.361 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.432 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -75.9 -60.28 2.39 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.442 1.089 . . . . 0.0 109.596 179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.421 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -68.17 -8.12 35.94 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.553 1.158 . . . . 0.0 109.248 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.556 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.2 m-80 -85.19 -19.62 31.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.106 . . . . 0.0 109.298 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.429 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 8.8 mtm180 -77.43 -27.3 52.22 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.579 1.174 . . . . 0.0 110.26 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.73 -22.88 19.12 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.331 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.785 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -82.68 -23.33 34.2 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.61 1.194 . . . . 0.0 109.285 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.447 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -94.04 -31.68 14.12 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.523 1.14 . . . . 0.0 110.315 179.894 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.73 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.472 ' C ' HD12 ' A' ' 33' ' ' ILE . 2.0 pp -58.26 136.02 22.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.506 1.128 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.396 1.06 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.4 t0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER 174.52 -34.56 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.275 179.946 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.0 m -67.59 -63.23 1.1 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.549 1.156 . . . . 0.0 110.442 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.463 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.51 -36.02 65.69 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.525 1.141 . . . . 0.0 109.598 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.588 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.74 -105.73 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 109.259 -179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.588 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.8 mt 24.25 -131.0 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 109.319 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.409 ' C ' ' O ' ' A' ' 7' ' ' LEU . 5.8 mmp_? 37.05 -93.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.128 . . . . 0.0 110.365 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.509 ' N ' ' O ' ' A' ' 7' ' ' LEU . 4.2 pm0 -48.08 -32.77 7.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 110.313 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.431 ' N ' ' HG2' ' A' ' 9' ' ' GLU . 11.2 t -77.49 -62.74 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.522 1.139 . . . . 0.0 109.33 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 40.1 mt -42.97 -31.28 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.546 1.154 . . . . 0.0 109.266 -179.928 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 15' ' ' ARG . 1.9 mt-10 -88.0 -52.37 5.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 110.231 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.476 ' HE3' ' N ' ' A' ' 14' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.476 ' N ' ' HE3' ' A' ' 13' ' ' NLE . . . -56.67 -37.97 71.58 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.443 1.089 . . . . 0.0 109.277 -179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.451 ' N ' ' O ' ' A' ' 12' ' ' GLU . 43.2 mmm-85 -67.32 -30.3 70.1 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.422 1.076 . . . . 0.0 110.315 180.0 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -89.58 -18.0 27.42 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 109.302 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.443 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 87.3 mt-10 -101.72 -6.3 23.88 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.461 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.9 OUTLIER -68.91 63.31 0.12 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.288 -179.949 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.461 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -85.29 -48.55 8.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.399 1.062 . . . . 0.0 109.316 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.412 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.7 OUTLIER -38.8 -57.47 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 0.0 110.307 179.996 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -43.41 -72.99 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.095 . . . . 0.0 110.375 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -45.22 -25.19 0.34 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.447 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.86 -56.16 4.72 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.152 . . . . 0.0 109.618 -179.983 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -73.83 -2.48 23.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.239 -179.927 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.566 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.0 OUTLIER -90.06 -22.42 21.84 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.566 1.166 . . . . 0.0 109.29 -179.936 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 1.5 mtt180 -75.48 -18.96 59.7 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.542 1.151 . . . . 0.0 110.316 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.595 ' HD3' HD11 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -99.98 -33.38 10.53 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.337 1.023 . . . . 0.0 109.227 -179.902 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.889 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 0.2 OUTLIER -69.42 -15.13 63.23 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 109.231 -179.908 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.409 ' HB3' ' HE3' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 2.7 mt-10 -106.02 -19.37 13.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.568 1.167 . . . . 0.0 110.217 -179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.889 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.582 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.1 OUTLIER -89.25 -23.82 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.457 1.098 . . . . 0.0 109.217 -179.955 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.408 1.067 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 4.8 t70 . . . . . 0 N--CA 1.452 -0.356 0 N-CA-C 109.303 -0.629 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.999 HD22 ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -176.48 -37.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.437 1.085 . . . . 0.0 109.291 -179.956 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.999 ' N ' HD22 ' A' ' 2' ' ' LEU . 2.7 m -66.98 -64.04 0.94 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 110.363 -179.892 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.443 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -75.25 -35.61 61.36 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.544 1.152 . . . . 0.0 109.604 -179.948 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.599 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.3 mt -64.18 -105.31 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.483 1.115 . . . . 0.0 109.267 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.599 ' C ' ' O ' ' A' ' 6' ' ' LEU . 72.8 mt 24.18 -130.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.305 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.413 ' C ' ' O ' ' A' ' 7' ' ' LEU . 12.0 mmp_? 37.3 -94.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.568 1.168 . . . . 0.0 110.331 -179.944 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.499 ' N ' ' O ' ' A' ' 7' ' ' LEU . 8.4 pt-20 -48.92 -36.94 18.44 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.597 1.186 . . . . 0.0 110.362 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 13.4 t -73.23 -58.78 4.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.327 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.4 mt -46.31 -36.66 6.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.381 179.908 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.424 ' O ' ' N ' ' A' ' 15' ' ' ARG . 2.6 mt-10 -83.33 -54.45 4.99 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.45 ' O ' ' N ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.423 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -47.93 -34.65 9.4 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 0.0 109.308 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.424 ' N ' ' O ' ' A' ' 12' ' ' GLU . 14.0 mmm180 -67.38 -38.93 85.5 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.34 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -90.77 -1.67 57.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.291 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.45 ' N ' ' O ' ' A' ' 13' ' ' NLE . 55.5 mt-10 -114.68 -6.16 12.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 110.297 -179.962 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.423 ' N ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER -68.81 65.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.215 -179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.425 ' N ' ' O ' ' A' ' 17' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -80.59 -50.01 10.55 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.496 1.123 . . . . 0.0 109.327 179.947 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.41 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.6 OUTLIER -38.93 -57.02 1.3 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.516 1.135 . . . . 0.0 110.228 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.438 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.1 OUTLIER -43.51 -73.53 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.576 1.172 . . . . 0.0 110.239 -179.918 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.42 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -44.73 -25.42 0.29 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 109.334 179.93 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . 0.415 ' N ' ' C ' ' A' ' 22' ' ' GLU . 0.2 OUTLIER -77.64 -56.09 4.81 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 1.106 . . . . 0.0 109.579 179.991 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.438 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -74.06 -2.31 23.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.543 1.152 . . . . 0.0 109.275 -179.933 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.562 ' HA ' HD23 ' A' ' 29' ' ' LEU . 1.1 m-80 -90.58 -17.7 26.5 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.493 1.12 . . . . 0.0 109.358 179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.42 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 6.4 mtt180 -80.67 -20.48 42.9 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 110.261 -179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.409 ' HD2' ' N ' ' A' ' 28' ' ' LYS . 0.0 OUTLIER -99.14 -26.74 14.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 109.349 -179.954 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.841 ' O ' HD12 ' A' ' 29' ' ' LEU . 0.2 OUTLIER -75.22 -15.48 60.54 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.461 1.101 . . . . 0.0 109.363 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.465 ' HD2' ' C ' ' A' ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 8.2 pt-20 -99.52 -30.68 12.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.152 . . . . 0.0 110.27 -179.926 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.751 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.601 HD13 ' H ' ' A' ' 33' ' ' ILE . 0.1 OUTLIER -102.79 66.31 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 14.0 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.904 HD13 ' H ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -175.75 -37.22 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.38 1.05 . . . . 0.0 109.316 179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.904 ' H ' HD13 ' A' ' 2' ' ' LEU . 17.7 m -66.5 -63.18 1.13 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.556 1.16 . . . . 0.0 110.435 179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.6 t60 -75.67 -33.8 60.42 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.408 1.068 . . . . 0.0 109.574 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.601 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.7 mt -66.02 -106.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.539 1.149 . . . . 0.0 109.28 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.601 ' C ' ' O ' ' A' ' 6' ' ' LEU . 59.6 mt 24.05 -130.51 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.513 1.133 . . . . 0.0 109.259 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.417 ' C ' ' O ' ' A' ' 7' ' ' LEU . 6.2 mmp_? 37.45 -94.36 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.46 1.1 . . . . 0.0 110.216 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.503 ' N ' ' O ' ' A' ' 7' ' ' LEU . 2.4 pt-20 -48.36 -34.02 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.59 1.181 . . . . 0.0 110.299 -179.938 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . . . . . . . . . 15.7 t -75.62 -62.98 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.39 1.057 . . . . 0.0 109.256 -179.921 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 34.5 mt -46.12 -35.45 4.99 Favored 'General case' 0 C--N 1.323 -0.547 0 O-C-N 124.527 1.142 . . . . 0.0 109.323 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.426 ' O ' ' N ' ' A' ' 15' ' ' ARG . 4.1 mt-10 -80.36 -57.15 3.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.443 ' O ' ' N ' ' A' ' 16' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.43 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -45.78 -32.14 2.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.087 . . . . 0.0 109.277 179.917 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.429 ' N ' ' C ' ' A' ' 13' ' ' NLE . 45.8 mmm-85 -67.84 -41.33 83.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.561 1.163 . . . . 0.0 110.249 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -89.29 -2.11 58.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.298 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.439 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 37.9 mt-10 -112.8 -8.28 13.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.362 179.867 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.494 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.0 OUTLIER -69.61 59.39 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 110.379 179.932 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.494 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . . . . . . . . . . . -81.47 -43.72 18.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.287 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.419 ' NE2' ' HB3' ' A' ' 17' ' ' GLU . 0.0 OUTLIER -46.13 -54.65 8.24 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 110.318 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.425 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -46.9 -70.09 0.11 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.58 1.175 . . . . 0.0 110.304 179.951 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.404 ' O ' ' CG ' ' A' ' 27' ' ' ARG . . . -47.82 -30.02 3.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.614 1.196 . . . . 0.0 109.385 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.6 OUTLIER -67.0 -73.29 0.14 Allowed 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.418 1.074 . . . . 0.0 109.545 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.425 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.0 OUTLIER -52.61 -22.21 4.78 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.466 1.104 . . . . 0.0 109.3 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.501 ' O ' ' CB ' ' A' ' 30' ' ' NLE . 0.8 OUTLIER -68.98 -44.01 73.76 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 109.351 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . 0.404 ' CG ' ' O ' ' A' ' 23' ' ' ALA . 2.8 mtm180 -62.41 -29.06 70.22 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.447 1.092 . . . . 0.0 110.308 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -84.97 -63.63 1.3 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.55 1.156 . . . . 0.0 109.226 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.899 ' HA ' HD13 ' A' ' 32' ' ' 2ML . 1.5 pp -50.23 -25.14 3.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 0.0 109.294 -179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.755 ' HE3' ' HG2' ' A' ' 31' ' ' GLU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.755 ' HG2' ' HE3' ' A' ' 30' ' ' NLE . 1.3 mt-10 -77.22 -31.12 54.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 110.328 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.899 HD13 ' HA ' ' A' ' 29' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.557 ' C ' HD12 ' A' ' 33' ' ' ILE . 1.9 pp -90.93 153.6 3.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 109.294 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.522 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . 0.633 ' O ' HD23 ' A' ' 2' ' ' LEU . 5.0 t70 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . 0.633 HD23 ' O ' ' A' ' 1' ' ' ASP . 0.4 OUTLIER 171.21 -33.19 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.583 1.177 . . . . 0.0 109.351 179.955 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.6 m -67.56 -63.34 1.08 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 110.379 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.469 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.61 -35.85 65.42 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 0.0 109.608 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.592 ' O ' ' C ' ' A' ' 7' ' ' LEU . 3.9 mt -63.84 -105.69 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.533 1.146 . . . . 0.0 109.303 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.592 ' C ' ' O ' ' A' ' 6' ' ' LEU . 70.1 mt 24.21 -130.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.543 1.152 . . . . 0.0 109.439 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.45 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 4.1 mmt85 37.25 -95.02 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.59 1.181 . . . . 0.0 110.272 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.488 ' N ' ' O ' ' A' ' 7' ' ' LEU . 1.3 pt-20 -47.71 -28.69 2.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.416 1.072 . . . . 0.0 110.326 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.536 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 13.5 t -82.75 -64.28 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.234 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.843 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.6 pp -45.08 -29.84 0.97 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.543 1.152 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.843 ' N ' HD12 ' A' ' 11' ' ' LEU . 2.7 mt-10 -87.63 -53.65 4.68 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.333 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.536 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.419 ' N ' ' HD3' ' A' ' 13' ' ' NLE . . . -47.52 -31.8 4.68 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.41 ' N ' ' C ' ' A' ' 13' ' ' NLE . 38.1 mmm-85 -71.21 -36.27 71.83 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.494 1.121 . . . . 0.0 110.276 -179.883 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . 0.441 ' N ' ' O ' ' A' ' 13' ' ' NLE . . . -85.17 -19.82 31.17 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.471 1.107 . . . . 0.0 109.276 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.445 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 8.9 mt-10 -92.11 -13.54 30.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.251 -179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.472 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.0 OUTLIER -68.23 66.07 0.11 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.258 -179.995 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.472 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.426 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -89.44 -58.85 2.38 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 -179.935 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.596 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.44 -31.07 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 179.957 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.415 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.98 -71.95 0.17 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.089 . . . . 0.0 110.311 179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -51.11 -22.45 2.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.588 1.18 . . . . 0.0 109.372 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.5 OUTLIER -66.16 -69.94 0.27 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 109.575 179.961 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.415 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 1.6 pttm -52.73 -32.27 42.2 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.526 1.141 . . . . 0.0 109.255 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.426 ' O ' ' N ' ' A' ' 30' ' ' NLE . 0.5 OUTLIER -59.92 -31.41 69.81 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.449 1.093 . . . . 0.0 109.267 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -65.73 -26.55 67.79 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.558 1.161 . . . . 0.0 110.299 -179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . 0.432 ' HD3' HD11 ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -93.56 -27.38 16.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.115 . . . . 0.0 109.245 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.761 HD12 ' C ' ' A' ' 29' ' ' LEU . 0.2 OUTLIER -82.66 -25.8 32.73 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.441 1.088 . . . . 0.0 109.315 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . 0.426 ' N ' ' O ' ' A' ' 26' ' ' ASN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.411 ' HG3' ' N ' ' A' ' 32' ' ' 2ML . 0.0 OUTLIER -90.16 -31.79 16.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.481 1.113 . . . . 0.0 110.316 179.904 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.828 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . . . . . . . . . 1.2 pp -57.44 145.31 8.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.27 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 21.3 t0 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LEU . . . . . . . . . . . . . 1.7 pp 179.0 -36.33 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 0.0 109.284 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 88.3 m -67.29 -63.16 1.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.46 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' DPN . . . . . 0.459 ' HB3' HD12 ' A' ' 7' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' HIS . . . . . . . . . . . . . 1.9 t60 -73.63 -35.59 65.33 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.476 1.11 . . . . 0.0 109.537 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' LEU . . . . . 0.589 ' O ' ' C ' ' A' ' 7' ' ' LEU . 4.0 mt -64.25 -105.97 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.589 ' C ' ' O ' ' A' ' 6' ' ' LEU . 71.9 mt 24.45 -130.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.135 . . . . 0.0 109.288 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' ARG . . . . . 0.472 ' CA ' ' HG ' ' A' ' 11' ' ' LEU . 2.6 mmp_? 37.48 -95.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.566 1.166 . . . . 0.0 110.3 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLU . . . . . 0.5 ' O ' ' CB ' ' A' ' 13' ' ' NLE . 11.2 pt-20 -47.17 -29.99 2.64 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.432 1.083 . . . . 0.0 110.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' VAL . . . . . 0.586 ' HA ' ' HE2' ' A' ' 13' ' ' NLE . 45.2 t -81.25 -64.04 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.323 -0.557 0 O-C-N 124.473 1.108 . . . . 0.0 109.233 -179.937 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.83 HD12 ' N ' ' A' ' 12' ' ' GLU . 1.4 pp -46.05 -28.36 1.17 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 -179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.83 ' N ' HD12 ' A' ' 11' ' ' LEU . 4.8 mt-10 -89.3 -53.61 4.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.317 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' NLE . . . . . 0.586 ' HE2' ' HA ' ' A' ' 10' ' ' VAL . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.453 ' O ' ' N ' ' A' ' 18' ' ' GLN . . . -52.94 -35.98 59.33 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 0.0 109.408 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' ARG . . . . . 0.414 ' N ' ' O ' ' A' ' 12' ' ' GLU . 13.9 mmm180 -68.52 -34.67 76.28 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.526 1.141 . . . . 0.0 110.321 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ALA . . . . . . . . . . . . . . . -85.79 -15.65 41.32 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.539 1.149 . . . . 0.0 109.305 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . 0.451 ' O ' ' N ' ' A' ' 19' ' ' 2ML . 67.1 mt-10 -103.64 -7.73 20.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.601 1.188 . . . . 0.0 110.231 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . 0.466 ' O ' HB22 ' A' ' 19' ' ' 2ML . 0.9 OUTLIER -68.3 65.01 0.1 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.476 1.11 . . . . 0.0 110.295 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' 2ML . . . . . 0.466 HB22 ' O ' ' A' ' 18' ' ' GLN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ALA . . . . . 0.431 ' O ' ' N ' ' A' ' 22' ' ' GLU . . . -89.39 -58.69 2.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLN . . . . . 0.598 HE21 ' N ' ' A' ' 21' ' ' GLN . 0.0 OUTLIER -38.37 -31.61 0.06 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.549 1.156 . . . . 0.0 110.261 -179.953 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 25' ' ' LYS . 0.0 OUTLIER -64.38 -67.11 0.46 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.389 179.95 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -55.75 -19.24 10.45 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.173 . . . . 0.0 109.261 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -69.98 -69.31 0.36 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.556 1.16 . . . . 0.0 109.606 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 22' ' ' GLU . 0.3 OUTLIER -54.91 -29.24 55.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.481 1.113 . . . . 0.0 109.28 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' ASN . . . . . 0.422 ' HA ' HD23 ' A' ' 29' ' ' LEU . 0.6 OUTLIER -62.27 -22.81 66.29 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.118 . . . . 0.0 109.211 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ARG . . . . . . . . . . . . . 2.6 mtm-85 -76.29 -20.34 57.41 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.919 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.66 -35.88 7.66 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.442 1.089 . . . . 0.0 109.296 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LEU . . . . . 0.945 ' O ' HD12 ' A' ' 29' ' ' LEU . 0.2 OUTLIER -64.67 -15.38 61.23 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.541 1.151 . . . . 0.0 109.307 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . . . . . . . . . 7.1 pt-20 -95.0 -34.72 12.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 110.331 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' 2ML . . . . . 0.659 HD22 ' CB2' ' A' ' 32' ' ' 2ML . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' ILE . . . . . 0.518 HG23 ' O ' ' A' ' 29' ' ' LEU . 1.8 pp -43.72 -38.48 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.283 -179.889 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' NH2 . . . . . 0.491 ' N ' HD12 ' A' ' 33' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.491 1.119 . . . . 0.0 . . . . . . . . . . 1 1 . 1 stop_ save_