data_2rme_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 2rme _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 ' 7' ' ' LEU . . . . . . . . . . . . . 39.3 mt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 17.0 m . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.344 -179.963 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.1 m80 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.554 -0.536 . . . . 0.0 109.554 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -69.98 -18.03 63.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 68.4 mt -95.91 54.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.8 ptm180 167.24 -30.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.364 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -87.9 -45.43 10.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 110.3 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 64.7 t -80.35 -19.99 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.142 . . . . 0.0 109.329 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 38.6 mt -86.3 -14.05 44.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.214 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 110.243 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.438 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -117.52 -38.45 3.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.98 -17.56 21.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -65.04 -21.18 66.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 1.161 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.438 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -111.63 33.9 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -177.31 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.568 1.167 . . . . 0.0 109.246 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.571 1.17 . . . . 0.0 109.282 -179.967 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mm? . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 26.1 m . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 110.404 179.96 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 49.3 m-70 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.613 -0.514 . . . . 0.0 109.613 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 42.6 mt -77.19 -15.77 59.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 71.8 mt -91.17 46.59 1.32 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 172.08 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 67.4 mt-10 -75.09 -45.76 39.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.078 . . . . 0.0 110.237 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 73.0 t -79.1 -59.58 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.376 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.67 -36.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.2 mmp_? -101.01 -24.93 14.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 110.281 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.79 -29.96 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -85.07 10.45 11.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.429 1.081 . . . . 0.0 110.242 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.83 24.26 9.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.466 ' C ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.36 36.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.428 1.08 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.983 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 C--N 1.326 -0.423 0 O-C-N 124.573 1.17 . . . . 0.0 110.413 -179.963 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 51.7 m-70 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.624 -0.51 . . . . 0.0 109.624 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 63.1 mt -65.33 -15.84 62.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 1.07 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 31.3 mt -107.86 58.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.211 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 169.05 -40.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -68.09 -54.64 16.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.103 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 70.0 t -70.93 -54.88 16.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.194 . . . . 0.0 109.343 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.418 ' O ' ' CG ' ' A' ' 20' ' ' ARG . 47.7 mt -42.63 -38.6 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . 0.418 ' CG ' ' O ' ' A' ' 16' ' ' LEU . 25.8 mmt85 -99.86 -41.0 7.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.72 -38.84 90.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -64.92 -19.5 65.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -100.45 29.89 4.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.357 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.5 mt -167.3 31.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.944 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.0 m . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.552 -0.536 . . . . 0.0 109.552 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.488 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.36 -14.55 13.28 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.422 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 77.5 mt -95.93 56.7 1.73 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.422 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 1.1 ptp180 164.31 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -82.29 -46.03 14.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.551 1.157 . . . . 0.0 110.212 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 63.0 t -71.49 -59.02 3.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.602 1.189 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -45.03 -35.4 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.392 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.348 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -135.19 27.46 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.49 ' N ' HE21 ' A' ' 23' ' ' GLN . . . -172.73 -41.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.419 1.075 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.47 ' CG ' ' O ' ' A' ' 22' ' ' GLU . 25.1 tt0 -74.01 -2.82 25.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 110.283 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.49 HE21 ' N ' ' A' ' 21' ' ' ALA . 3.2 pp0? -121.05 34.99 5.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -174.45 34.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.946 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.472 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.9 m . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 m80 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.442 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 75.3 mt -69.61 -9.7 55.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.502 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -87.93 -49.48 7.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.359 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -73.87 -34.27 64.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -69.47 -46.12 67.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.318 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.442 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 62.2 t -71.27 -44.76 72.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.467 HD11 ' CD1' ' A' ' 12' ' ' LEU . 8.9 mt -40.87 -43.47 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 110.234 -179.951 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.438 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . 0.453 ' CA ' ' OE1' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -134.07 32.35 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.585 1.178 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.455 ' N ' ' OE1' ' A' ' 23' ' ' GLN . . . -175.26 -36.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -63.08 -12.36 26.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.43 1.081 . . . . 0.0 110.352 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.455 ' OE1' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -104.53 33.63 3.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.431 ' CB ' ' O ' ' A' ' 23' ' ' GLN . 0.4 OUTLIER 168.7 42.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 1.073 . . . . 0.0 109.281 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.983 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.451 -0.396 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 82.5 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 52.9 mt -68.21 -17.19 64.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.595 1.185 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 94.7 mt -94.85 46.5 1.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 172.36 -41.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -71.66 -45.86 60.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.291 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 98.0 t -82.16 -49.55 17.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.365 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 11.8 mt -41.22 -41.25 1.8 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 179.914 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.327 -179.967 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.422 ' HA ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -118.43 -9.26 10.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 110.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.89 44.92 1.36 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . 0.417 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 13.1 pt-20 -144.23 -42.22 0.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 110.337 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.422 ' NE2' ' HA ' ' A' ' 19' ' ' ALA . 0.1 OUTLIER -89.99 24.45 2.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.582 1.177 . . . . 0.0 110.347 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 77.1 mt -154.2 26.2 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.986 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mt . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.421 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -64.5 -21.84 66.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 69.7 mt -93.72 48.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.341 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 172.33 -35.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.327 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -80.31 -47.28 14.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 52.9 t -78.19 -40.14 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 26.3 mt -45.32 -37.89 5.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.7 mtp180 -100.91 -40.86 7.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 110.353 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -73.24 -21.53 60.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.6 -20.23 50.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.44 32.94 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.499 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -177.25 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.992 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 18.9 m . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 0.0 110.408 179.995 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 98.9 mt -63.02 -28.29 70.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.088 . . . . 0.0 109.347 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 45.0 mt -66.32 -69.92 0.27 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.178 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.7 ptm180 -53.96 -19.48 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.0 mm-40 -84.84 -58.47 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.502 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -64.95 -49.62 78.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 0.0 109.346 179.927 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.502 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 76.6 mt -45.74 -38.76 7.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.348 179.938 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . 0.408 ' HG3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -107.36 -18.93 13.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.306 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.408 ' N ' ' HG3' ' A' ' 20' ' ' ARG . . . -84.92 -42.12 15.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -65.22 -21.67 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -97.67 27.73 4.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 11.3 tp -174.81 35.78 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.994 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.273 -0.639 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.6 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.417 -179.998 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.0 t60 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.5 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 0.3 OUTLIER -115.61 -8.44 12.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.506 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -95.54 -56.4 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.421 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 3.6 ptm180 -68.01 -33.2 74.16 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.402 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 6.4 mm-40 -72.11 -47.18 53.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 37.8 t -64.94 -51.17 70.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.394 1.059 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.47 ' CD1' ' CD1' ' A' ' 12' ' ' LEU . 12.7 mt -51.37 -35.06 36.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.304 179.904 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -112.74 -15.29 12.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 25' ' ' ALA . . . -94.76 -25.03 16.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -64.97 -39.27 93.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -105.91 32.03 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.5 tp -179.86 38.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.256 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.323 -0.544 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.455 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.2 t60 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.594 -0.521 . . . . 0.0 109.594 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 97.3 mt -68.39 -20.01 64.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.552 ' CD1' ' N ' ' A' ' 13' ' ' ARG . 3.0 pp -60.01 -52.16 66.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.335 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.552 ' N ' ' CD1' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -66.55 -39.28 88.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 110.307 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -65.38 -52.87 50.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.489 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -64.68 -48.71 83.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.489 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 13.4 mt -40.08 -42.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 109.368 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 0.0 110.3 179.938 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . 0.412 ' O ' ' CD2' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -102.59 -38.25 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.237 -179.939 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.94 -52.28 57.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.231 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -67.04 -9.24 36.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.23 26.81 8.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 110.331 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.421 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 4.1 pp -175.5 35.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.402 1.064 . . . . 0.0 109.343 179.985 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.0 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.567 ' CE1' ' NH2' ' A' ' 13' ' ' ARG . 2.7 t60 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.547 -0.538 . . . . 0.0 109.547 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.5 mt -63.67 -16.19 60.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.558 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.3 OUTLIER -74.42 116.9 15.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.567 ' NH2' ' CE1' ' A' ' 10' ' ' HIS . 0.0 OUTLIER 89.27 -22.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -75.71 -57.68 3.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 110.302 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 4.0 t -74.31 -46.44 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 17.7 mt -40.57 -42.92 1.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.259 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.453 1.096 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.234 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.32 -38.54 7.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.234 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.87 75.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -66.39 -10.59 45.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -103.39 27.43 7.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 110.305 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.423 ' O ' ' CG ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.21 36.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.229 179.955 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.298 -0.631 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 47.7 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.403 179.975 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.463 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 26.3 m-70 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.65 -0.5 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.468 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 0.3 OUTLIER -82.99 -8.21 59.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.497 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER -91.55 -54.21 3.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.423 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 13.9 ptm180 -66.97 -33.98 76.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.463 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 6.6 mm-40 -71.54 -50.56 30.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 55.9 t -64.97 -48.77 82.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.479 ' CD1' ' CD1' ' A' ' 12' ' ' LEU . 10.8 mt -41.14 -42.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.268 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 mt-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.94 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.381 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -119.73 -39.24 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.43 -26.8 24.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -64.92 -32.99 74.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.06 30.23 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.426 ' O ' ' CB ' ' A' ' 25' ' ' ALA . 4.0 tp -179.35 38.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.426 ' CB ' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . 0.515 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.0 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.48 1.113 . . . . 0.0 110.408 -179.979 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 38.2 m-70 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.566 -0.531 . . . . 0.0 109.566 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 67.3 mt -63.69 -13.27 41.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.498 ' O ' ' CD1' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -89.84 41.39 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 173.77 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.229 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -69.96 -44.96 68.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 56.1 t -79.7 -59.52 2.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.067 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 29.2 mt -40.46 -34.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.289 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.419 ' HA ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . 0.498 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 0.4 OUTLIER -138.94 22.51 2.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 0.0 110.265 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -145.89 -46.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.82 -25.33 67.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.419 ' NE2' ' HA ' ' A' ' 19' ' ' ALA . 0.1 OUTLIER -109.14 30.66 6.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.498 ' CD1' ' O ' ' A' ' 20' ' ' ARG . 1.3 pp 178.38 39.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.558 1.161 . . . . 0.0 109.188 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 46.2 m . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.468 179.949 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.493 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.423 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.97 -35.8 5.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.563 1.165 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 74.8 mt -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.3 ttt180 -61.15 -39.09 88.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.331 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.493 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 11.1 mm-40 -63.1 -48.66 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 23.5 t -72.19 -60.42 2.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' VAL . 45.3 mt -39.68 -38.1 0.59 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.439 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.8 mmm180 -91.45 -35.41 14.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -69.09 -35.47 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.226 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.0 tt0 -71.68 -18.03 62.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.259 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -93.56 30.7 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.429 ' CB ' ' O ' ' A' ' 23' ' ' GLN . 0.6 OUTLIER 168.4 42.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.396 1.06 . . . . 0.0 109.304 179.991 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.6 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.375 -179.96 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.448 ' NE2' ' NH1' ' A' ' 13' ' ' ARG . 8.2 m80 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.622 -0.51 . . . . 0.0 109.622 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.498 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -67.76 -31.41 71.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.493 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -62.63 -48.97 77.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.448 ' NH1' ' NE2' ' A' ' 10' ' ' HIS . 8.0 ptp180 -72.62 -34.27 67.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 0.5 OUTLIER -67.07 -53.88 26.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.595 1.185 . . . . 0.0 110.256 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 2.9 t -64.78 -42.8 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.469 ' CD1' HD13 ' A' ' 12' ' ' LEU . 9.5 mt -44.0 -42.38 5.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . 0.5 ' O ' ' CG ' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -111.44 7.96 21.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.351 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -159.96 -44.67 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.392 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -64.71 -19.08 65.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.346 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.5 ' CG ' ' O ' ' A' ' 19' ' ' ALA . 1.8 pp0? -117.06 26.92 9.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.4 tp -178.47 40.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.115 . . . . 0.0 109.371 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 -179.987 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 93.7 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.423 179.954 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 109.616 -0.512 . . . . 0.0 109.616 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -113.42 -35.21 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -60.41 -89.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.0 ptp180 -42.87 -30.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 110.338 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -68.42 -56.06 9.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.607 1.192 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.06 -49.53 55.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.1 mt -46.18 -34.76 4.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.364 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.563 1.165 . . . . 0.0 110.262 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 -119.11 -39.77 2.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.56 -42.13 92.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.23 -18.1 65.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.247 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -95.9 27.36 3.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.421 ' O ' ' CG ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.14 36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.616 1.198 . . . . 0.0 109.326 179.943 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 68.2 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.2 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.391 -179.957 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.1 m80 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.576 -0.527 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.432 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -77.44 -11.46 59.85 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.462 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 72.7 mt -103.0 53.65 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.35 179.918 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.411 ' N ' HD11 ' A' ' 16' ' ' LEU . 11.4 ptm180 172.23 -37.68 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -67.42 -53.63 27.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.331 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 53.8 t -70.23 -57.9 6.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . 0.462 ' CD1' ' HA ' ' A' ' 12' ' ' LEU . 3.5 mp -43.84 -29.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.302 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.5 mtt180 -118.8 -38.35 3.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.161 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -76.55 -30.61 57.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -72.02 -32.37 67.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.455 1.097 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.59 33.73 1.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 110.299 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.401 ' O ' ' CB ' ' A' ' 25' ' ' ALA . 28.6 tp -174.44 38.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.401 ' CB ' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.147 . . . . 0.0 109.361 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.376 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . 0.401 ' O ' ' OE2' ' A' ' 14' ' ' GLU . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -114.29 -35.78 4.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 96.0 mt -60.31 -55.75 29.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 -61.98 -37.35 84.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . 0.401 ' OE2' ' O ' ' A' ' 10' ' ' HIS . 22.7 mt-10 -68.13 -53.84 22.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.1 . . . . 0.0 110.292 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 3.2 t -64.84 -45.95 93.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.315 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 15.1 mt -41.7 -41.74 2.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.26 179.981 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -121.5 17.84 11.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 110.355 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.78 -45.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -64.32 -11.38 31.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.418 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 2.1 pp0? -111.8 34.12 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.293 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.415 ' HB3' ' NE2' ' A' ' 23' ' ' GLN . 0.3 OUTLIER -174.95 36.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 -179.99 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 28.7 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 179.977 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.674 -0.491 . . . . 0.0 109.674 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.481 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -105.11 -7.49 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.507 ' O ' ' CD1' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -95.5 38.69 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 -174.34 -39.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 110.238 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.86 -51.54 57.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 97.1 t -76.45 -50.16 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 14.7 mt -47.98 -30.37 4.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.225 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -112.82 -25.72 8.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . 0.401 ' O ' ' CB ' ' A' ' 25' ' ' ALA . . . -76.46 -39.14 54.18 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -65.11 -35.4 81.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.249 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . 0.444 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 1.7 pp0? -91.27 30.6 1.24 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tp -174.63 35.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . 0.401 ' CB ' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.201 -0.666 . . . . 0.0 109.201 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' THR . . . . . 0.448 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 4.3 m . . . . . 0 C--N 1.324 -0.538 0 O-C-N 124.595 1.185 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.648 -0.501 . . . . 0.0 109.648 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.448 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.2 mt -64.85 -13.96 57.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.2 OUTLIER -72.1 115.94 11.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ARG . . . . . 0.57 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER 89.24 -23.08 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.334 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -77.12 -57.32 3.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 75.2 t -72.8 -48.2 46.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 6.0 mt -49.22 -29.33 5.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.241 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -134.89 24.25 3.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 110.287 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -154.32 -46.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 109.348 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -65.35 -22.88 66.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -96.82 28.71 3.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -174.83 36.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.932 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo . . . . . 0 N--CA 1.452 -0.918 0 N-CA-C 111.058 -0.401 . . . . 0.0 111.058 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 167.76 26.31 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.543 1.812 . . . . 0.0 111.006 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.9 mp -139.79 146.62 24.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 63.67 54.29 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.038 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 pp -178.29 57.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.931 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 14.8 t0 -164.74 -51.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 39.3 mt -110.54 36.31 3.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 17.0 m -94.71 -49.43 5.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.344 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . 0.401 ' CG ' ' CD1' ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.1 m80 -63.07 -26.49 68.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.554 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -69.98 -18.03 63.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.401 ' CD1' ' CG ' ' A' ' 9' ' ' DPN . 68.4 mt -95.91 54.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.8 ptm180 167.24 -30.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.364 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -87.9 -45.43 10.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 110.3 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 64.7 t -80.35 -19.99 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.142 . . . . 0.0 109.329 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 38.6 mt -86.3 -14.05 44.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.214 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.61 -30.76 24.71 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 110.243 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.507 ' CD ' ' C ' ' A' ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.438 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . 73.22 5.33 5.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.362 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -117.52 -38.45 3.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.98 -17.56 21.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -65.04 -21.18 66.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 1.161 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -111.63 33.9 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -177.31 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.568 1.167 . . . . 0.0 109.246 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.23 47.0 0.83 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.571 1.17 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -179.74 -61.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.27 -34.84 59.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.419 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 3.7 tm-20 -56.97 -28.61 62.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.241 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 36.0 m80 -68.06 -33.16 74.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.656 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 2.0 p -75.43 -1.25 23.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.428 1.08 . . . . 0.0 110.002 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.419 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.59 -34.24 10.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.27 -57.13 11.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.285 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.1 mttt 65.4 54.67 1.13 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -85.49 -58.97 2.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.083 . . . . 0.0 109.278 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -104.4 -63.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.26 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.9 mm 61.23 155.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 15.8 mm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.454 -0.831 0 N-CA-C 111.013 -0.418 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.88 -179.98 5.48 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.469 1.773 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 34.2 mt -99.27 80.18 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.894 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.6 m -93.12 32.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.985 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 pp -109.95 -15.9 13.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -127.46 -52.18 1.38 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -75.65 60.71 1.28 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 26.1 m -135.01 -47.82 0.73 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 110.404 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 49.3 m-70 -74.08 -16.35 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.613 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 42.6 mt -77.19 -15.77 59.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 71.8 mt -91.17 46.59 1.32 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 172.08 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 67.4 mt-10 -75.09 -45.76 39.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.078 . . . . 0.0 110.237 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 73.0 t -79.1 -59.58 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.376 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.67 -36.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.95 -50.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.489 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.47 -5.69 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.2 mmp_? -101.01 -24.93 14.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 110.281 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.79 -29.96 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -85.07 10.45 11.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.429 1.081 . . . . 0.0 110.242 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.83 24.26 9.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.466 ' C ' ' CD2' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.36 36.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.428 1.08 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -128.44 26.42 5.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.446 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -162.17 -48.26 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 110.367 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -92.97 25.45 3.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 110.313 179.934 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.364 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -117.84 -37.25 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.125 . . . . 0.0 110.261 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.446 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 7.8 p-80 -67.1 -33.54 75.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.594 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.33 -1.26 22.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.997 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.364 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.46 -33.61 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.277 -179.955 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -50.79 -32.22 19.29 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.593 1.183 . . . . 0.0 110.318 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.9 mttm -62.61 -50.57 70.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.7 tp -45.12 -60.5 2.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -110.33 -57.3 2.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.2 mp -48.77 155.26 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.288 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.5 pt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.998 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.891 0 N-CA-C 111.018 -0.416 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 0.41 ' O ' ' C ' ' A' ' 3' ' ' ILE . 18.4 Cg_endo -75.05 143.62 29.11 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.448 1.762 . . . . 0.0 110.988 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.442 ' O ' ' CG2' ' A' ' 3' ' ' ILE . 1.2 mp 39.62 88.37 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 18.6 m -145.83 35.25 1.03 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -153.55 48.64 0.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -164.63 -47.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.2 mt -103.04 42.93 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.34 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.1 m -94.16 -45.8 7.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.573 1.17 . . . . 0.0 110.413 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . 0.427 ' CD2' HD11 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 51.7 m-70 -64.2 -26.97 68.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.624 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 63.1 mt -65.33 -15.84 62.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 1.07 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.427 HD11 ' CD2' ' A' ' 9' ' ' DPN . 31.3 mt -107.86 58.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.211 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 169.05 -40.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -68.09 -54.64 16.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.103 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 70.0 t -70.93 -54.88 16.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.194 . . . . 0.0 109.343 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.418 ' O ' ' CG ' ' A' ' 20' ' ' ARG . 47.7 mt -42.63 -38.6 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -45.05 -39.86 6.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.484 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.484 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.69 -6.02 1.14 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.418 ' CG ' ' O ' ' A' ' 16' ' ' LEU . 25.8 mmt85 -99.86 -41.0 7.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.72 -38.84 90.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -64.92 -19.5 65.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -100.45 29.89 4.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.357 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.5 mt -167.3 31.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -144.97 52.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.429 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -173.37 -48.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.294 179.926 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -100.1 23.08 10.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.383 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -113.03 -28.95 7.5 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.429 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 9.8 p-80 -70.5 -38.63 74.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.585 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 90.0 p -75.33 -1.31 23.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.383 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -92.61 -35.79 13.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -80.94 52.61 1.79 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.261 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -62.05 -39.74 93.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.9 tt -53.67 -73.42 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.344 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -89.69 -146.3 0.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 5.3 tp -171.46 161.78 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.565 1.166 . . . . 0.0 109.329 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.452 -0.951 0 N-CA-C 110.987 -0.428 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 139.46 24.11 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.472 1.775 . . . . 0.0 111.009 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.9 mp -126.67 84.61 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 89.8 p -94.93 35.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mt -115.39 -44.41 2.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -101.37 -62.11 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.225 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 68.56 9.34 7.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.236 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.0 m -95.11 -48.9 5.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -96.22 11.74 33.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.552 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.488 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.36 -14.55 13.28 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.422 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 77.5 mt -95.93 56.7 1.73 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.422 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 1.1 ptp180 164.31 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -82.29 -46.03 14.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.551 1.157 . . . . 0.0 110.212 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 63.0 t -71.49 -59.02 3.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.602 1.189 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 3.6 mp -45.03 -35.4 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.392 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.38 -57.66 2.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.348 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.495 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.495 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.44 -5.63 1.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.443 1.09 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -135.19 27.46 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.49 ' N ' HE21 ' A' ' 23' ' ' GLN . . . -172.73 -41.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.419 1.075 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.47 ' CG ' ' O ' ' A' ' 22' ' ' GLU . 25.1 tt0 -74.01 -2.82 25.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 110.283 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.49 HE21 ' N ' ' A' ' 21' ' ' ALA . 3.2 pp0? -121.05 34.99 5.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -174.45 34.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.484 ' HB2' ' CE1' ' A' ' 29' ' ' HIS . . . -161.86 28.91 0.12 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -126.96 -52.53 1.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 -179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.1 -36.44 72.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -79.49 -28.81 41.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.484 ' CE1' ' HB2' ' A' ' 25' ' ' ALA . 14.5 m80 -71.77 -40.97 68.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.591 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 28.4 t -75.22 -1.36 22.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.414 1.071 . . . . 0.0 110.026 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -89.19 -36.46 15.64 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -81.95 -33.29 30.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 0.0 110.231 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt 46.76 52.22 11.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 109.34 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -79.98 -63.08 1.49 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.52 1.137 . . . . 0.0 109.257 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.74 -146.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.395 1.06 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -47.68 145.48 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 88.9 mt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.968 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.451 -0.979 0 N-CA-C 110.994 -0.425 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.18 25.36 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.537 1.809 . . . . 0.0 110.976 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.3 tt -93.97 174.21 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.386 1.054 . . . . 0.0 109.253 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 2.2 m -145.03 62.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.576 1.173 . . . . 0.0 110.001 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 42.1 mt -146.53 -51.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -91.32 -48.31 6.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.472 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -89.08 44.62 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.262 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.413 ' O ' ' N ' ' A' ' 11' ' ' LEU . 2.9 m -94.93 -41.36 9.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.359 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 m80 -73.34 -20.98 60.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 109.582 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.442 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 75.3 mt -69.61 -9.7 55.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.502 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.2 OUTLIER -87.93 -49.48 7.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.359 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.3 ptm180 -73.87 -34.27 64.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.926 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -69.47 -46.12 67.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.318 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.442 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 62.2 t -71.27 -44.76 72.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.467 HD11 ' CD1' ' A' ' 12' ' ' LEU . 8.9 mt -40.87 -43.47 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -46.13 -45.89 16.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 110.234 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.514 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.514 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 84.82 -9.79 0.86 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.453 ' CA ' ' OE1' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -134.07 32.35 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.585 1.178 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.455 ' N ' ' OE1' ' A' ' 23' ' ' GLN . . . -175.26 -36.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -63.08 -12.36 26.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.43 1.081 . . . . 0.0 110.352 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.455 ' OE1' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -104.53 33.63 3.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.431 ' CB ' ' O ' ' A' ' 23' ' ' GLN . 0.4 OUTLIER 168.7 42.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 1.073 . . . . 0.0 109.281 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -178.16 37.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -141.08 -56.2 0.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.236 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -55.92 -47.54 77.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.395 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.5 OUTLIER -63.35 -25.35 68.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 110.298 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.5 m80 -89.46 16.24 7.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 109.555 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 44.0 t -165.08 34.61 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 110.028 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.395 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -113.29 -42.7 3.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.49 68.9 1.63 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 110.295 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -173.02 58.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.374 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.1 mp -70.84 -65.71 0.7 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -108.31 -58.19 2.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.322 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 mp 63.14 155.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.343 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.8 mp . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.928 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.452 -0.919 0 N-CA-C 111.009 -0.419 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 0.409 ' O ' ' O ' ' A' ' 3' ' ' ILE . 18.2 Cg_endo -75.05 160.39 40.04 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.523 ' CG2' ' N ' ' A' ' 4' ' ' SER . 0.4 OUTLIER 43.12 -165.1 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.523 ' N ' ' CG2' ' A' ' 3' ' ' ILE . 0.2 OUTLIER 42.62 46.99 4.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.0 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.3 pp -113.03 -36.96 4.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 21.0 t0 -127.69 -45.62 1.46 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -76.2 58.18 1.22 Allowed 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 82.5 m -137.0 -48.04 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.39 -23.84 62.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.137 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 52.9 mt -68.21 -17.19 64.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.595 1.185 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 94.7 mt -94.85 46.5 1.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 172.36 -41.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -71.66 -45.86 60.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.291 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 98.0 t -82.16 -49.55 17.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.365 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 11.8 mt -41.22 -41.25 1.8 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 179.914 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -47.06 -49.77 20.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.327 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.537 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.537 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 87.05 -15.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -118.43 -9.26 10.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 110.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.89 44.92 1.36 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.417 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 13.1 pt-20 -144.23 -42.22 0.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 110.337 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.422 ' NE2' ' HA ' ' A' ' 19' ' ' ALA . 0.1 OUTLIER -89.99 24.45 2.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.582 1.177 . . . . 0.0 110.347 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 77.1 mt -154.2 26.2 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -128.2 51.98 1.93 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 177.87 -60.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 110.327 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -40.8 59.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.408 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 1.5 tp10 -50.01 -28.6 7.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 20.8 m80 -69.2 -41.89 76.5 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.472 1.108 . . . . 0.0 109.576 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 30.4 t -75.29 -1.24 22.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.013 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.408 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER -91.56 -37.89 12.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.346 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 30.7 mtt180 -73.27 64.98 0.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.435 1.084 . . . . 0.0 110.288 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.1 mtmt -62.66 -58.4 7.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 mp 64.53 77.52 0.31 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -96.23 -59.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.317 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 6.0 mm -151.32 155.36 7.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 82.2 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.955 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.94 0 N-CA-C 111.064 -0.398 . . . . 0.0 111.064 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 134.92 18.34 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.464 1.771 . . . . 0.0 110.999 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.4 mp -103.39 71.57 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.435 1.084 . . . . 0.0 109.25 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.07 78.97 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 110.003 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -172.45 52.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -162.85 -51.75 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mt -75.39 -26.69 58.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.1 p -64.82 -61.13 2.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . 0.448 ' CB ' HD13 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -61.7 -28.08 69.15 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.524 1.14 . . . . 0.0 109.574 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -64.5 -21.84 66.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.448 HD13 ' CB ' ' A' ' 9' ' ' DPN . 69.7 mt -93.72 48.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.341 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 172.33 -35.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.327 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -80.31 -47.28 14.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 52.9 t -78.19 -40.14 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 26.3 mt -45.32 -37.89 5.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -43.94 -51.13 7.85 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.492 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.492 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.39 -5.52 1.2 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 8.7 mtp180 -100.91 -40.86 7.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 110.353 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -73.24 -21.53 60.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.6 -20.23 50.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.44 32.94 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.499 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -177.25 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -174.04 35.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -156.94 -50.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -73.04 -31.66 64.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.407 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -56.94 -27.36 60.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.265 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 69.8 m80 -70.78 -42.03 70.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.619 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 39.7 t -75.19 -2.07 26.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.407 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -88.49 -33.43 17.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 42.2 mtt85 -97.47 88.84 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.271 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 67.2 73.44 0.34 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 8.0 tt -56.09 -67.25 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.05 -49.62 10.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.245 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 8.7 mm 65.42 153.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 109.357 -179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 3.0 mp . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.469 1.106 . . . . 0.0 109.334 179.973 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.862 0 N-CA-C 110.995 -0.425 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 162.82 36.55 Favored 'Trans proline' 0 C--N 1.361 1.203 0 O-C-N 124.491 1.785 . . . . 0.0 111.002 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.9 mp -137.45 132.89 45.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 64.26 67.19 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 110.032 -179.944 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 pt? -128.4 -45.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -106.76 -63.08 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.253 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 67.6 10.13 7.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 18.9 m -95.08 -41.5 9.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 0.0 110.408 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -18.03 51.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.132 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 98.9 mt -63.02 -28.29 70.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.088 . . . . 0.0 109.347 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 45.0 mt -66.32 -69.92 0.27 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.178 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.7 ptm180 -53.96 -19.48 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.0 mm-40 -84.84 -58.47 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.502 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -64.95 -49.62 78.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 0.0 109.346 179.927 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.502 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 76.6 mt -45.74 -38.76 7.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -53.0 -38.67 62.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.348 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.498 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.65 -6.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.408 ' HG3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -107.36 -18.93 13.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.306 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.408 ' N ' ' HG3' ' A' ' 20' ' ' ARG . . . -84.92 -42.12 15.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -65.22 -21.67 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -97.67 27.73 4.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 11.3 tp -174.81 35.78 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -157.52 58.8 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.57 ' HA ' ' CE1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER 174.24 -34.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.272 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -97.8 -1.66 42.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.254 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.417 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -112.94 -20.68 11.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.57 ' CE1' ' HA ' ' A' ' 26' ' ' GLN . 0.8 OUTLIER -86.11 13.18 8.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.147 . . . . 0.0 109.667 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -164.51 30.55 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.945 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.417 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -100.56 -30.51 11.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -48.32 -32.66 7.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.2 pttt -87.34 30.66 0.77 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 31' ' ' LYS . 1.6 tt -72.96 115.86 12.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -109.0 -63.82 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.3 mp -62.66 154.51 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.7 pp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.997 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.869 0 N-CA-C 111.004 -0.422 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 159.28 41.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.528 1.804 . . . . 0.0 111.049 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.483 ' O ' ' CG2' ' A' ' 3' ' ' ILE . 5.8 tp -137.8 55.25 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.71 62.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.034 -179.898 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -170.37 54.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -165.27 -42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.236 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.63 -49.21 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.6 m -65.27 -51.22 62.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.417 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -100.91 9.65 42.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.609 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.5 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 0.3 OUTLIER -115.61 -8.44 12.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.506 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -95.54 -56.4 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.421 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 3.6 ptm180 -68.01 -33.2 74.16 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.402 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 6.4 mm-40 -72.11 -47.18 53.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 37.8 t -64.94 -51.17 70.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.394 1.059 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.47 ' CD1' ' CD1' ' A' ' 12' ' ' LEU . 12.7 mt -51.37 -35.06 36.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.19 -44.43 43.03 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.304 179.904 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.499 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.499 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.51 -5.76 1.17 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.571 1.169 . . . . 0.0 109.247 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -112.74 -15.29 12.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.489 ' O ' ' CB ' ' A' ' 25' ' ' ALA . . . -94.76 -25.03 16.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -64.97 -39.27 93.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -105.91 32.03 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.5 tp -179.86 38.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.256 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 21' ' ' ALA . . . -178.78 57.83 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.552 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 3.0 mm-40 -171.3 -42.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 9.7 tp60 -107.56 -2.71 20.06 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.409 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -85.39 -27.89 25.52 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.504 1.128 . . . . 0.0 110.305 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.552 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 6.7 p-80 -70.72 -41.87 71.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.527 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.45 -1.29 23.37 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 0.0 109.992 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.409 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.3 OUTLIER -89.51 -38.03 14.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 ptp180 -92.61 -30.75 15.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 57.16 57.06 4.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 44.8 tp -83.43 -60.55 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -101.29 -62.0 1.3 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.172 . . . . 0.0 110.265 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 3.0 tt -62.66 158.09 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.9 pt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 0.0 109.336 179.954 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.954 0 N-CA-C 111.047 -0.405 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -176.22 2.75 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.44 1.758 . . . . 0.0 111.052 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.436 ' O ' ' CG2' ' A' ' 3' ' ' ILE . 3.4 mp -142.45 68.37 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 23.3 m -169.3 51.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.947 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 pp -117.39 -41.85 2.94 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 109.237 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -98.79 -58.87 1.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.31 -1.06 2.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -96.21 -55.01 3.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.455 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . 0.445 ' O ' ' CD2' ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -83.47 -15.67 48.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 109.594 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 97.3 mt -68.39 -20.01 64.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.552 ' CD1' ' N ' ' A' ' 13' ' ' ARG . 3.0 pp -60.01 -52.16 66.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.335 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.552 ' N ' ' CD1' ' A' ' 12' ' ' LEU . 0.0 OUTLIER -66.55 -39.28 88.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 110.307 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -65.38 -52.87 50.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.489 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -64.68 -48.71 83.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.489 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 13.4 mt -40.08 -42.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 109.368 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -38.75 -57.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 0.0 110.3 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.501 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.75 -6.22 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.412 ' O ' ' CD2' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -102.59 -38.25 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.237 -179.939 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.94 -52.28 57.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.231 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -67.04 -9.24 36.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.23 26.81 8.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 110.331 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.421 ' CD1' ' O ' ' A' ' 24' ' ' LEU . 4.1 pp -175.5 35.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.83 41.98 0.69 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.402 1.064 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -159.5 -60.2 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -91.11 30.87 1.16 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 1.165 . . . . 0.0 110.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -119.48 -39.38 2.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 -179.93 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.1 p-80 -68.49 -35.1 77.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.602 1.189 . . . . 0.0 109.625 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.35 -1.29 23.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 110.027 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.0 -35.03 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.414 1.071 . . . . 0.0 109.302 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.21 -17.86 60.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 35' ' ' NLE . 1.3 ttpt -55.4 -51.01 68.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.34 99.63 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 0.0 109.346 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . 0.411 ' N ' ' O ' ' A' ' 33' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -107.11 -55.68 2.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.257 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . 0.437 ' O ' ' CG2' ' A' ' 37' ' ' ILE . 32.4 mm 51.17 23.54 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.6 mt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -180.0 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.862 0 N-CA-C 110.995 -0.425 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.94 25.94 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.47 1.774 . . . . 0.0 111.039 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.488 ' O ' ' CG2' ' A' ' 3' ' ' ILE . 3.1 mt -134.53 58.34 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.5 p -148.43 48.84 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.98 -49.14 0.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -104.45 -44.93 4.79 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -90.26 41.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.0 m -94.71 -45.58 7.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.567 ' CE1' ' NH2' ' A' ' 13' ' ' ARG . 2.7 t60 -70.56 -22.77 62.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.547 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 58.5 mt -63.67 -16.19 60.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.558 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.3 OUTLIER -74.42 116.9 15.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.567 ' NH2' ' CE1' ' A' ' 10' ' ' HIS . 0.0 OUTLIER 89.27 -22.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -75.71 -57.68 3.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 110.302 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 4.0 t -74.31 -46.44 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 17.7 mt -40.57 -42.92 1.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.259 -179.933 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -43.51 -49.25 7.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.453 1.096 . . . . 0.0 110.264 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.49 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.49 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.58 -5.84 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -103.32 -38.54 7.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.234 -179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.87 75.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -66.39 -10.59 45.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -103.39 27.43 7.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 110.305 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.423 ' O ' ' CG ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.21 36.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -174.1 42.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.229 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -139.88 -54.2 0.54 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.401 1.063 . . . . 0.0 110.288 179.892 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.757 ' NE2' ' HZ1' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -71.8 -41.3 68.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 110.251 -179.927 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -67.06 -22.65 65.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 110.253 -179.962 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m80 -85.69 7.26 24.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.595 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -169.72 36.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -108.08 -28.19 9.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.2 mmt180 -45.32 -53.73 8.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.15 -43.94 74.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -48.77 -61.98 1.76 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -110.74 -60.21 1.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . 0.452 ' CG2' ' N ' ' A' ' 38' ' ' ILE . 3.8 mm -47.72 160.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.232 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . 0.452 ' N ' ' CG2' ' A' ' 37' ' ' ILE . 29.7 mm . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 N--CA 1.453 -0.898 0 N-CA-C 110.991 -0.426 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.79 38.65 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.485 1.782 . . . . 0.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.456 HG21 ' CD2' ' A' ' 5' ' ' LEU . 1.1 tt -107.28 52.96 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.58 68.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.006 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.456 ' CD2' HG21 ' A' ' 3' ' ' ILE . 0.5 OUTLIER -169.03 51.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -161.27 -55.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -99.97 24.02 9.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 47.7 m -89.84 -52.59 4.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.403 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.463 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 26.3 m-70 -89.93 -12.95 37.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.65 179.9 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.468 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 0.3 OUTLIER -82.99 -8.21 59.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.497 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER -91.55 -54.21 3.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.423 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 13.9 ptm180 -66.97 -33.98 76.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.463 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 6.6 mm-40 -71.54 -50.56 30.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 55.9 t -64.97 -48.77 82.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.479 ' CD1' ' CD1' ' A' ' 12' ' ' LEU . 10.8 mt -41.14 -42.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.268 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 mt-10 -57.96 -55.84 29.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.4 9.72 3.73 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -119.73 -39.24 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -86.43 -26.8 24.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -64.92 -32.99 74.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.06 30.23 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.426 ' O ' ' CB ' ' A' ' 25' ' ' ALA . 4.0 tp -179.35 38.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.426 ' CB ' ' O ' ' A' ' 24' ' ' LEU . . . 168.07 51.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.909 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 177.39 -43.2 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . 0.409 ' O ' ' N ' ' A' ' 30' ' ' SER . 0.1 OUTLIER -85.82 -38.11 18.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.329 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -48.53 -36.43 15.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 110.232 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.7 m80 -69.09 -34.17 74.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.602 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 27' ' ' GLN . 31.7 t -75.36 -1.5 24.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.974 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.1 -35.44 10.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.75 -18.64 8.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.243 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 21.9 pttt -55.73 -32.47 63.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 1.08 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.16 -57.59 12.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.128 . . . . 0.0 109.272 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -102.86 -60.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.3 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.6 mp 65.39 155.04 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 8.5 mm . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.918 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.453 -0.887 0 N-CA-C 110.983 -0.43 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 158.66 41.92 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.511 1.795 . . . . 0.0 110.968 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.9 mp -128.31 88.04 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 86.0 p -93.51 34.04 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.949 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -119.35 -41.69 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.56 -40.79 14.87 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.515 ' N ' ' CD2' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -91.45 39.68 1.01 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.0 m -94.75 -44.54 7.73 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.48 1.113 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . 0.491 ' O ' ' CD2' ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 38.2 m-70 -77.24 -20.53 55.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.566 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 67.3 mt -63.69 -13.27 41.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.498 ' CD1' ' O ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -89.84 41.39 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 173.77 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.229 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -69.96 -44.96 68.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 56.1 t -79.7 -59.52 2.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.067 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 29.2 mt -40.46 -34.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -44.99 -57.24 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.419 ' HA ' ' NE2' ' A' ' 23' ' ' GLN . . . -134.24 9.84 3.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.326 179.916 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.498 ' O ' ' CD1' ' A' ' 24' ' ' LEU . 0.4 OUTLIER -138.94 22.51 2.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 0.0 110.265 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -145.89 -46.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.82 -25.33 67.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.419 ' NE2' ' HA ' ' A' ' 19' ' ' ALA . 0.1 OUTLIER -109.14 30.66 6.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.498 ' CD1' ' O ' ' A' ' 20' ' ' ARG . 1.3 pp 178.38 39.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.436 ' CB ' ' O ' ' A' ' 24' ' ' LEU . . . 167.81 53.48 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.558 1.161 . . . . 0.0 109.188 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.549 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 9.2 tp-100 -168.71 -43.22 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.265 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -104.7 -31.48 9.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.221 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.39 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.3 OUTLIER -53.36 -39.58 64.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 110.272 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.549 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 3.1 p-80 -66.24 -34.05 77.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.563 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 28.9 t -75.36 -1.39 23.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 109.992 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.39 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.83 -33.99 10.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.25 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.415 ' HG3' ' N ' ' A' ' 33' ' ' LYS . 5.2 ptm180 -87.61 -43.45 11.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 110.308 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -66.63 -10.74 49.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' LYS . 7.7 tt -40.3 -52.62 2.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . 0.458 ' CA ' ' OE1' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -79.14 -60.27 2.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 3.1 tp -171.96 163.75 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.941 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.4 pp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.959 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.907 0 N-CA-C 111.03 -0.411 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 143.09 28.71 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.452 1.764 . . . . 0.0 111.002 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 1.6 mt -141.32 135.3 31.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 10.7 m 62.31 69.46 0.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.573 1.171 . . . . 0.0 110.001 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.477 ' CD1' ' N ' ' A' ' 5' ' ' LEU . 0.0 OUTLIER -56.2 -65.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -118.82 -5.27 10.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 76.4 -54.54 0.59 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 0.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 46.2 m -67.04 -47.39 71.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.468 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.493 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER -93.73 11.52 28.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.579 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.423 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.97 -35.8 5.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.563 1.165 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 74.8 mt -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.3 ttt180 -61.15 -39.09 88.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.331 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.493 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 11.1 mm-40 -63.1 -48.66 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.423 ' O ' ' O ' ' A' ' 18' ' ' NLE . 23.5 t -72.19 -60.42 2.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' VAL . 45.3 mt -39.68 -38.1 0.59 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -61.31 -56.95 14.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.605 ' CD ' ' C ' ' A' ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.58 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 89.64 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.4 ' H ' ' C ' ' A' ' 18' ' ' NLE . 10.8 mmm180 -91.45 -35.41 14.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -69.09 -35.47 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.226 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.0 tt0 -71.68 -18.03 62.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.259 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -93.56 30.7 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.429 ' CB ' ' O ' ' A' ' 23' ' ' GLN . 0.6 OUTLIER 168.4 42.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 175.42 41.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.396 1.06 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 27.5 mm100 -154.74 -58.31 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.17 1.34 28.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 110.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.399 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -112.6 -23.63 10.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.278 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 26.5 m80 -90.14 18.03 6.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.588 1.18 . . . . 0.0 109.594 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.01 30.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.992 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.399 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -111.92 -39.01 4.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.8 mmt180 -39.6 -55.03 1.93 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.487 1.117 . . . . 0.0 110.258 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 65.15 58.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -81.21 -61.07 2.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -102.03 -57.87 1.99 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.2 mp -41.12 155.14 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.278 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 39.8 mm . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.422 1.076 . . . . 0.0 109.325 179.98 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.869 0 N-CA-C 111.002 -0.422 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 3' ' ' ILE . 18.2 Cg_endo -74.92 132.44 15.54 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.498 1.788 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.512 ' CG2' ' N ' ' A' ' 4' ' ' SER . 0.3 OUTLIER 35.35 -148.69 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.512 ' N ' ' CG2' ' A' ' 3' ' ' ILE . 82.3 p -143.98 36.06 1.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 110.002 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.7 pp -107.37 -20.72 13.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -87.79 -38.45 15.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -93.02 37.48 1.03 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 5.6 m -92.38 -53.15 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.448 ' NE2' ' NH1' ' A' ' 13' ' ' ARG . 8.2 m80 -81.94 -19.63 40.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.622 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.498 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -67.76 -31.41 71.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.493 ' CD1' ' C ' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -62.63 -48.97 77.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.448 ' NH1' ' NE2' ' A' ' 10' ' ' HIS . 8.0 ptp180 -72.62 -34.27 67.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 0.5 OUTLIER -67.07 -53.88 26.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.595 1.185 . . . . 0.0 110.256 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.402 ' O ' ' N ' ' A' ' 18' ' ' NLE . 2.9 t -64.78 -42.8 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.469 ' CD1' HD13 ' A' ' 12' ' ' LEU . 9.5 mt -44.0 -42.38 5.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -46.37 -38.26 8.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.301 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.499 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.5 ' O ' ' CG ' ' A' ' 23' ' ' GLN . . . 83.7 -6.24 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.583 1.177 . . . . 0.0 109.276 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -111.44 7.96 21.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.351 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -159.96 -44.67 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.392 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -64.71 -19.08 65.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.346 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.5 ' CG ' ' O ' ' A' ' 19' ' ' ALA . 1.8 pp0? -117.06 26.92 9.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.4 tp -178.47 40.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.115 . . . . 0.0 109.371 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -176.16 61.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.565 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER 175.1 -36.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -109.63 -26.79 9.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.397 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -62.1 -28.05 69.36 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.565 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.2 p-80 -71.5 -40.75 69.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.634 179.935 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -1.37 23.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.397 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -89.77 -37.13 14.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.956 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.94 49.23 1.69 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -56.69 -39.1 73.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.943 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 69.69 -66.57 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.349 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -89.39 -146.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 mp -58.26 155.96 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 22.6 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.898 0 N-CA-C 110.98 -0.431 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.37 22.77 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.453 1.765 . . . . 0.0 111.012 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 8.4 tt -129.81 48.05 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -179.901 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 10.1 m 71.52 68.27 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.983 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.5 pt? -124.45 -44.15 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -119.82 -62.89 1.44 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.571 1.169 . . . . 0.0 109.247 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 mp 67.33 10.28 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 93.7 m -94.98 -46.14 6.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.423 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -95.28 12.38 29.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.616 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -113.42 -35.21 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -60.41 -89.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.0 ptp180 -42.87 -30.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 110.338 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -68.42 -56.06 9.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.607 1.192 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.06 -49.53 55.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.1 mt -46.18 -34.76 4.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.364 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -48.84 -53.9 17.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.563 1.165 . . . . 0.0 110.262 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.37 9.7 3.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.2 mmt180 -119.11 -39.77 2.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.56 -42.13 92.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.23 -18.1 65.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.247 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -95.9 27.36 3.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.421 ' O ' ' CG ' ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.14 36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 174.39 52.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.616 1.198 . . . . 0.0 109.326 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.443 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 3.3 tp60 -178.78 -52.1 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.133 . . . . 0.0 110.307 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -99.76 22.16 11.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.397 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 2.7 tp10 -112.74 -28.08 7.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 179.922 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.443 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 9.2 p-80 -70.55 -41.58 72.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.652 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 88.2 p -75.38 -1.23 22.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 0.0 109.948 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.397 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -90.26 -38.49 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.342 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 71.8 mtt180 -57.28 92.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -173.48 -51.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.03 127.53 32.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -146.46 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 tt -62.69 175.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.418 1.074 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 18.0 mm . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.253 -179.926 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.454 -0.851 0 N-CA-C 111.002 -0.422 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 173.4 14.57 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.802 . . . . 0.0 111.003 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.7 mp -149.0 139.74 16.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 73.1 m 64.28 70.93 0.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.411 1.069 . . . . 0.0 109.989 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.5 mp -105.64 -68.21 0.88 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -123.68 -43.76 2.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 68.2 mt -81.02 54.33 2.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.325 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.2 m -94.93 -35.47 11.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.391 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.1 m80 -86.09 -16.68 37.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.432 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -77.44 -11.46 59.85 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.462 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 72.7 mt -103.0 53.65 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.35 179.918 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.411 ' N ' HD11 ' A' ' 16' ' ' LEU . 11.4 ptm180 172.23 -37.68 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -67.42 -53.63 27.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.331 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 53.8 t -70.23 -57.9 6.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . 0.462 ' CD1' ' HA ' ' A' ' 12' ' ' LEU . 3.5 mp -43.84 -29.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.302 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.42 -54.22 23.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.36 9.64 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.5 mtt180 -118.8 -38.35 3.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.161 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -76.55 -30.61 57.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -72.02 -32.37 67.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.455 1.097 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.59 33.73 1.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 110.299 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.401 ' O ' ' CB ' ' A' ' 25' ' ' ALA . 28.6 tp -174.44 38.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.401 ' CB ' ' O ' ' A' ' 24' ' ' LEU . . . 169.76 57.31 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.147 . . . . 0.0 109.361 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.527 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 7.9 tp-100 -171.85 -41.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.332 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -112.06 -26.13 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.397 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 1.3 tp10 -65.12 -27.67 68.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 110.246 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.527 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.4 p-80 -71.41 -40.91 70.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.616 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 1.2 t -75.43 -1.23 23.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.035 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.397 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -89.65 -39.08 13.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.1 ptm180 -71.73 -25.47 62.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 14.3 ttpp -59.55 -42.6 92.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 tp -50.13 -61.79 1.95 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -109.82 -59.03 1.98 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 110.279 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . 0.412 HG22 ' N ' ' A' ' 38' ' ' ILE . 0.4 OUTLIER 67.23 165.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . 0.412 ' N ' HG22 ' A' ' 37' ' ' ILE . 1.8 pp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.855 0 N-CA-C 111.005 -0.421 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 142.86 28.49 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.459 1.768 . . . . 0.0 111.015 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -137.56 178.38 4.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 55.2 m -146.32 62.72 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 0.0 110.084 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 41.2 mt -146.62 -47.16 0.19 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.367 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . 0.447 ' O ' ' HG ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -126.44 -62.44 1.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . 0.447 ' HG ' ' O ' ' A' ' 6' ' ' ASP . 0.3 OUTLIER 53.58 18.89 1.56 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.9 OUTLIER -95.91 -49.09 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.376 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . 0.401 ' O ' ' OE2' ' A' ' 14' ' ' GLU . 0.2 OUTLIER -95.63 12.99 27.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.609 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 0.2 OUTLIER -114.29 -35.78 4.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 96.0 mt -60.31 -55.75 29.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 -61.98 -37.35 84.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . 0.401 ' OE2' ' O ' ' A' ' 10' ' ' HIS . 22.7 mt-10 -68.13 -53.84 22.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.1 . . . . 0.0 110.292 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 3.2 t -64.84 -45.95 93.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.315 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 15.1 mt -41.7 -41.74 2.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.915 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 -42.49 -58.02 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.26 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.475 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.475 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.67 -6.36 1.13 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -121.5 17.84 11.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 110.355 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.78 -45.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -64.32 -11.38 31.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.418 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 2.1 pp0? -111.8 34.12 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.293 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.415 ' HB3' ' NE2' ' A' ' 23' ' ' GLN . 0.3 OUTLIER -174.95 36.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . 170.77 49.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . 0.588 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 3.3 tp-100 -160.36 -43.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -108.12 -22.35 12.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.085 . . . . 0.0 110.291 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.418 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 1.0 OUTLIER -66.46 -31.05 71.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . 0.588 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.9 p-80 -67.78 -41.68 82.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.575 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -75.26 -1.41 23.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.587 1.179 . . . . 0.0 109.996 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.418 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -93.16 -35.26 13.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.4 mtp180 -92.11 53.51 2.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.327 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 35' ' ' NLE . 0.0 OUTLIER -55.4 -40.42 71.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.941 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.3 tp 65.99 -75.11 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . 0.441 ' N ' ' O ' ' A' ' 33' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -89.67 -57.98 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.338 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 2.4 tt -56.05 160.67 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.254 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 14.4 mt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 179.998 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.947 0 N-CA-C 110.996 -0.425 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 132.55 15.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.476 1.777 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.496 ' O ' ' CG2' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -131.77 52.41 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.0 m -145.31 41.0 1.24 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -149.88 38.62 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -160.07 -46.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.264 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -79.09 58.02 2.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.306 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 28.7 m -135.04 -53.24 0.79 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . 0.49 ' CG ' ' CD2' ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -87.44 8.94 22.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.674 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.481 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 0.3 OUTLIER -105.11 -7.49 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.507 ' O ' ' CD1' ' A' ' 12' ' ' LEU . 0.3 OUTLIER -95.5 38.69 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 -174.34 -39.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 110.238 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.86 -51.54 57.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 97.1 t -76.45 -50.16 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 14.7 mt -47.98 -30.37 4.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.87 -54.91 31.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.225 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.27 9.47 3.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -112.82 -25.72 8.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . 0.401 ' O ' ' CB ' ' A' ' 25' ' ' ALA . . . -76.46 -39.14 54.18 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -65.11 -35.4 81.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.249 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . 0.444 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 1.7 pp0? -91.27 30.6 1.24 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tp -174.63 35.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . 0.401 ' CB ' ' O ' ' A' ' 21' ' ' ALA . . . -135.7 13.68 3.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.23 -49.51 0.93 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 6.9 tp60 -55.16 -33.3 62.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -77.41 -19.77 55.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.4 m80 -90.46 19.19 5.44 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.495 1.122 . . . . 0.0 109.605 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 1.2 t -165.03 30.06 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.013 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -111.19 -32.13 6.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.263 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 12.6 mtt85 -51.11 91.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -174.87 61.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.363 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -92.5 -54.31 3.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.357 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.04 -151.78 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 110.38 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -54.95 143.89 6.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.266 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.1 pp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.973 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.906 0 N-CA-C 110.952 -0.441 . . . . 0.0 110.952 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 139.68 24.79 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.498 1.788 . . . . 0.0 111.038 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ILE . . . . . 0.483 ' O ' ' CG2' ' A' ' 3' ' ' ILE . 0.4 OUTLIER -143.7 46.2 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' SER . . . . . 0.442 ' O ' ' CB ' ' A' ' 5' ' ' LEU . 0.8 OUTLIER -159.27 70.72 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.987 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.442 ' CB ' ' O ' ' A' ' 4' ' ' SER . 0.4 OUTLIER 84.11 55.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.406 1.066 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -165.08 -43.23 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mt -106.33 41.85 1.36 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.599 1.187 . . . . 0.0 109.201 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' THR . . . . . 0.448 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 4.3 m -94.18 -46.46 7.08 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.595 1.185 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -78.03 -19.67 53.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.648 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.448 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.2 mt -64.85 -13.96 57.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.2 OUTLIER -72.1 115.94 11.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.57 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER 89.24 -23.08 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.334 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -77.12 -57.32 3.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 75.2 t -72.8 -48.2 46.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 6.0 mt -49.22 -29.33 5.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -38.37 82.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.241 -179.922 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' NLE . . . . . 0.494 ' O ' ' CB ' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ALA . . . . . 0.494 ' CB ' ' O ' ' A' ' 18' ' ' NLE . . . 83.44 -5.73 1.18 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -134.89 24.25 3.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 110.287 -179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -154.32 -46.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 109.348 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -65.35 -22.88 66.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -96.82 28.71 3.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -174.83 36.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -169.22 57.37 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.7 tp60 -177.53 -58.77 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 179.927 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -96.14 30.94 2.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.274 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' GLU . . . . . 1.386 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -118.99 -39.01 2.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.39 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 4.8 p-80 -65.33 -38.91 91.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.614 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 22.2 p -75.33 -1.26 22.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.037 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' LYS . . . . . 1.386 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.65 -33.86 11.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.196 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 19.1 mtm180 -87.01 85.83 7.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.554 1.159 . . . . 0.0 110.288 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -87.34 30.82 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.577 1.173 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 13.2 tp -91.36 76.74 5.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.05 -60.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.405 1.065 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' ILE . . . . . 0.49 ' CG2' ' N ' ' A' ' 38' ' ' ILE . 1.3 mt -51.44 163.05 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.118 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ILE . . . . . 0.49 ' N ' ' CG2' ' A' ' 37' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 39.3 mt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 17.0 m . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.344 -179.963 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.1 m80 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.554 -0.536 . . . . 0.0 109.554 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -69.98 -18.03 63.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 68.4 mt -95.91 54.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.8 ptm180 167.24 -30.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.364 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -87.9 -45.43 10.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 110.3 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 64.7 t -80.35 -19.99 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.142 . . . . 0.0 109.329 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 38.6 mt -86.3 -14.05 44.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.214 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 110.243 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.763 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -117.52 -38.45 3.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.98 -17.56 21.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -65.04 -21.18 66.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 1.161 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -111.63 33.9 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.763 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.31 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.568 1.167 . . . . 0.0 109.246 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.571 1.17 . . . . 0.0 109.282 -179.967 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mm? . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.505 ' HA ' HD12 ' A' ' 11' ' ' LEU . 26.1 m . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 110.404 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 49.3 m-70 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.613 -0.514 . . . . 0.0 109.613 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 8' ' ' THR . 42.6 mt -77.19 -15.77 59.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 71.8 mt -91.17 46.59 1.32 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 172.08 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 67.4 mt-10 -75.09 -45.76 39.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.078 . . . . 0.0 110.237 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 73.0 t -79.1 -59.58 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.376 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.67 -36.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.2 mmp_? -101.01 -24.93 14.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 110.281 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.79 -29.96 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -85.07 10.45 11.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.429 1.081 . . . . 0.0 110.242 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.83 24.26 9.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.755 ' C ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.36 36.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.428 1.08 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.983 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 C--N 1.326 -0.423 0 O-C-N 124.573 1.17 . . . . 0.0 110.413 -179.963 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 51.7 m-70 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.624 -0.51 . . . . 0.0 109.624 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 63.1 mt -65.33 -15.84 62.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 1.07 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 31.3 mt -107.86 58.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.211 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 169.05 -40.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -68.09 -54.64 16.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.103 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 70.0 t -70.93 -54.88 16.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.194 . . . . 0.0 109.343 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.6 HD22 ' NH2' ' A' ' 20' ' ' ARG . 47.7 mt -42.63 -38.6 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.6 ' NH2' HD22 ' A' ' 16' ' ' LEU . 25.8 mmt85 -99.86 -41.0 7.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.72 -38.84 90.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -64.92 -19.5 65.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -100.45 29.89 4.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.357 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.454 HD23 ' HA ' ' A' ' 24' ' ' LEU . 5.5 mt -167.3 31.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.944 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.0 m . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.552 -0.536 . . . . 0.0 109.552 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.961 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.36 -14.55 13.28 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.422 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 77.5 mt -95.93 56.7 1.73 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.422 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 1.1 ptp180 164.31 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -82.29 -46.03 14.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.551 1.157 . . . . 0.0 110.212 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 63.0 t -71.49 -59.02 3.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.602 1.189 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.453 ' H ' HD12 ' A' ' 16' ' ' LEU . 3.6 mp -45.03 -35.4 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.392 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.348 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -135.19 27.46 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -172.73 -41.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.419 1.075 . . . . 0.0 109.274 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.47 ' CG ' ' O ' ' A' ' 22' ' ' GLU . 25.1 tt0 -74.01 -2.82 25.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 110.283 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.536 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -121.05 34.99 5.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.697 ' O ' HD12 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -174.45 34.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.946 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.472 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.9 m . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.359 -179.983 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 m80 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.442 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 75.3 mt -69.61 -9.7 55.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -87.93 -49.48 7.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.359 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.49 ' N ' HD12 ' A' ' 12' ' ' LEU . 4.3 ptm180 -73.87 -34.27 64.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -69.47 -46.12 67.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.318 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.442 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 62.2 t -71.27 -44.76 72.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 12' ' ' LEU . 8.9 mt -40.87 -43.47 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 110.234 -179.951 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.438 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.453 ' CA ' ' OE1' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -134.07 32.35 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.585 1.178 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.455 ' N ' ' OE1' ' A' ' 23' ' ' GLN . . . -175.26 -36.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -63.08 -12.36 26.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.43 1.081 . . . . 0.0 110.352 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.459 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -104.53 33.63 3.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.459 HD23 ' O ' ' A' ' 23' ' ' GLN . 0.4 OUTLIER 168.7 42.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 1.073 . . . . 0.0 109.281 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.983 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.451 -0.396 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 82.5 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 52.9 mt -68.21 -17.19 64.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.595 1.185 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 94.7 mt -94.85 46.5 1.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 172.36 -41.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -71.66 -45.86 60.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.291 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 98.0 t -82.16 -49.55 17.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.365 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 11.8 mt -41.22 -41.25 1.8 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 179.914 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.327 -179.967 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -118.43 -9.26 10.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 110.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.89 44.92 1.36 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLU . . . . . 0.417 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 13.1 pt-20 -144.23 -42.22 0.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 110.337 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.482 ' O ' HD23 ' A' ' 24' ' ' LEU . 3.3 pt20 -89.99 24.45 2.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.582 1.177 . . . . 0.0 110.347 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.482 HD23 ' O ' ' A' ' 23' ' ' GLN . 77.1 mt -154.2 26.2 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.986 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mt . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.421 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -64.5 -21.84 66.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.494 ' C ' HD12 ' A' ' 16' ' ' LEU . 69.7 mt -93.72 48.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.341 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 172.33 -35.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.327 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -80.31 -47.28 14.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 52.9 t -78.19 -40.14 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.494 HD12 ' C ' ' A' ' 12' ' ' LEU . 26.3 mt -45.32 -37.89 5.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.742 ' O ' HD23 ' A' ' 24' ' ' LEU . 8.7 mtp180 -100.91 -40.86 7.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 110.353 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.656 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -73.24 -21.53 60.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.6 -20.23 50.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.44 32.94 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.742 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.25 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 18.9 m . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 0.0 110.408 179.995 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 98.9 mt -63.02 -28.29 70.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.088 . . . . 0.0 109.347 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 45.0 mt -66.32 -69.92 0.27 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.178 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.7 ptm180 -53.96 -19.48 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.0 mm-40 -84.84 -58.47 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.502 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -64.95 -49.62 78.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 0.0 109.346 179.927 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.502 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 76.6 mt -45.74 -38.76 7.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.348 179.938 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.407 ' HG3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -107.36 -18.93 13.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.306 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.407 ' N ' ' HG3' ' A' ' 20' ' ' ARG . . . -84.92 -42.12 15.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -65.22 -21.67 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -97.67 27.73 4.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.455 HD12 ' HA ' ' A' ' 24' ' ' LEU . 11.3 tp -174.81 35.78 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.994 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.273 -0.639 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.645 ' HA ' HD23 ' A' ' 11' ' ' LEU . 2.6 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.417 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.0 t60 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.942 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -115.61 -8.44 12.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.895 ' CD1' HD12 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -95.54 -56.4 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.42 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 3.6 ptm180 -68.01 -33.2 74.16 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.401 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 6.4 mm-40 -72.11 -47.18 53.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 37.8 t -64.94 -51.17 70.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.394 1.059 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.895 HD12 ' CD1' ' A' ' 12' ' ' LEU . 12.7 mt -51.37 -35.06 36.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.304 179.904 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -112.74 -15.29 12.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.804 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -94.76 -25.03 16.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -64.97 -39.27 93.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -105.91 32.03 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.5 tp -179.86 38.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.256 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.804 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.323 -0.544 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.455 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.2 t60 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.594 -0.521 . . . . 0.0 109.594 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 97.3 mt -68.39 -20.01 64.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.917 HD12 ' N ' ' A' ' 13' ' ' ARG . 3.0 pp -60.01 -52.16 66.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.335 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.917 ' N ' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER -66.55 -39.28 88.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 110.307 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -65.38 -52.87 50.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.489 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -64.68 -48.71 83.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.489 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 13.4 mt -40.08 -42.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 109.368 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 0.0 110.3 179.938 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.412 ' O ' ' CD2' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -102.59 -38.25 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.237 -179.939 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.94 -52.28 57.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.231 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -67.04 -9.24 36.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.23 26.81 8.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 110.331 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.786 ' O ' HD12 ' A' ' 24' ' ' LEU . 4.1 pp -175.5 35.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.402 1.064 . . . . 0.0 109.343 179.985 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.408 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 5.0 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.567 ' CE1' ' NH2' ' A' ' 13' ' ' ARG . 2.7 t60 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.547 -0.538 . . . . 0.0 109.547 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.408 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.5 mt -63.67 -16.19 60.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.639 HD12 ' HB3' ' A' ' 13' ' ' ARG . 0.3 OUTLIER -74.42 116.9 15.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.639 ' HB3' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER 89.27 -22.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.411 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.6 OUTLIER -75.71 -57.68 3.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 110.302 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 4.0 t -74.31 -46.44 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.524 HD12 ' H ' ' A' ' 13' ' ' ARG . 17.7 mt -40.57 -42.92 1.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.259 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.453 1.096 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.234 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.75 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -103.32 -38.54 7.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.234 -179.946 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.87 75.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -66.39 -10.59 45.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -103.39 27.43 7.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 110.305 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.21 36.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.229 179.955 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.298 -0.631 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.744 ' HA ' HD23 ' A' ' 11' ' ' LEU . 47.7 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.403 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.463 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 26.3 m-70 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.65 -0.5 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.91 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -82.99 -8.21 59.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.766 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.1 OUTLIER -91.55 -54.21 3.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.424 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 13.9 ptm180 -66.97 -33.98 76.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.463 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 6.6 mm-40 -71.54 -50.56 30.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 55.9 t -64.97 -48.77 82.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.581 HD12 ' CD1' ' A' ' 12' ' ' LEU . 10.8 mt -41.14 -42.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.268 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 mt-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.94 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.381 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -119.73 -39.24 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.403 ' HB1' ' HB3' ' A' ' 25' ' ' ALA . . . -86.43 -26.8 24.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -64.92 -32.99 74.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -112.06 30.23 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.633 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 4.0 tp -179.35 38.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.633 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.515 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.448 HG23 HD12 ' A' ' 11' ' ' LEU . 2.0 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.48 1.113 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 38.2 m-70 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.566 -0.531 . . . . 0.0 109.566 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.448 HD12 HG23 ' A' ' 8' ' ' THR . 67.3 mt -63.69 -13.27 41.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.705 ' O ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -89.84 41.39 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 173.77 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.229 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -69.96 -44.96 68.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 56.1 t -79.7 -59.52 2.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.067 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 29.2 mt -40.46 -34.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.289 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.545 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.935 ' O ' HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -138.94 22.51 2.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 0.0 110.265 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -145.89 -46.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.82 -25.33 67.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.545 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 3.3 pt20 -109.14 30.66 6.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.935 HD11 ' O ' ' A' ' 20' ' ' ARG . 1.3 pp 178.38 39.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.634 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.558 1.161 . . . . 0.0 109.188 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.63 ' HA ' HD23 ' A' ' 11' ' ' LEU . 46.2 m . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.468 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.493 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.667 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.97 -35.8 5.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.563 1.165 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 74.8 mt -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.3 ttt180 -61.15 -39.09 88.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.331 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.493 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 11.1 mm-40 -63.1 -48.66 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 23.5 t -72.19 -60.42 2.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' VAL . 45.3 mt -39.68 -38.1 0.59 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.8 mmm180 -91.45 -35.41 14.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.57 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -69.09 -35.47 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.226 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.0 tt0 -71.68 -18.03 62.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.259 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.429 ' O ' ' CB ' ' A' ' 24' ' ' LEU . 0.1 OUTLIER -93.56 30.7 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.489 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.6 OUTLIER 168.4 42.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.396 1.06 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.407 ' HA ' HD23 ' A' ' 11' ' ' LEU . 5.6 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.448 ' NE2' ' NH1' ' A' ' 13' ' ' ARG . 8.2 m80 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.622 -0.51 . . . . 0.0 109.622 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.77 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -67.76 -31.41 71.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.772 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -62.63 -48.97 77.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.672 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.0 ptp180 -72.62 -34.27 67.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 0.5 OUTLIER -67.07 -53.88 26.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.595 1.185 . . . . 0.0 110.256 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 2.9 t -64.78 -42.8 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 12' ' ' LEU . 9.5 mt -44.0 -42.38 5.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ALA . . . . . 0.5 ' O ' ' CG ' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -111.44 7.96 21.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.351 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.58 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -159.96 -44.67 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.392 179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -64.71 -19.08 65.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.346 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.5 ' CG ' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -117.06 26.92 9.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.4 tp -178.47 40.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.115 . . . . 0.0 109.371 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.839 ' HA ' HD23 ' A' ' 11' ' ' LEU . 93.7 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.423 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 109.616 -0.512 . . . . 0.0 109.616 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.839 HD23 ' HA ' ' A' ' 8' ' ' THR . 0.3 OUTLIER -113.42 -35.21 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -60.41 -89.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.0 ptp180 -42.87 -30.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 110.338 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -68.42 -56.06 9.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.607 1.192 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.06 -49.53 55.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.1 mt -46.18 -34.76 4.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.364 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.563 1.165 . . . . 0.0 110.262 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.67 ' O ' HD23 ' A' ' 24' ' ' LEU . 4.2 mmt180 -119.11 -39.77 2.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.56 -42.13 92.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.23 -18.1 65.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.247 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -95.9 27.36 3.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.14 36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.616 1.198 . . . . 0.0 109.326 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 68.2 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.657 ' HA ' HD23 ' A' ' 11' ' ' LEU . 1.2 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.391 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.1 m80 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.576 -0.527 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.914 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -77.44 -11.46 59.85 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.481 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 72.7 mt -103.0 53.65 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.35 179.918 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.4 ptm180 172.23 -37.68 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -67.42 -53.63 27.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.331 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 53.8 t -70.23 -57.9 6.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 16' ' ' LEU . . . . . 0.481 ' CD1' ' HA ' ' A' ' 12' ' ' LEU . 3.5 mp -43.84 -29.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.302 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.5 mtt180 -118.8 -38.35 3.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.161 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -76.55 -30.61 57.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -72.02 -32.37 67.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.455 1.097 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.59 33.73 1.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 110.299 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.604 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 28.6 tp -174.44 38.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.604 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.147 . . . . 0.0 109.361 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.51 ' HA ' HD23 ' A' ' 11' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.376 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' HIS . . . . . 0.401 ' O ' ' OE2' ' A' ' 14' ' ' GLU . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.776 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -114.29 -35.78 4.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 96.0 mt -60.31 -55.75 29.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 -61.98 -37.35 84.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.401 ' OE2' ' O ' ' A' ' 10' ' ' HIS . 22.7 mt-10 -68.13 -53.84 22.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.1 . . . . 0.0 110.292 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 3.2 t -64.84 -45.95 93.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.315 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 15.1 mt -41.7 -41.74 2.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.915 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.26 179.981 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.449 ' O ' HD21 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -121.5 17.84 11.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 110.355 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.78 -45.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -64.32 -11.38 31.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.403 ' O ' ' CD ' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -111.8 34.12 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.293 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.584 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -174.95 36.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.584 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.656 ' HA ' HD23 ' A' ' 11' ' ' LEU . 28.7 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.674 -0.491 . . . . 0.0 109.674 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -105.11 -7.49 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.707 ' O ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -95.5 38.69 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 -174.34 -39.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 110.238 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.86 -51.54 57.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 97.1 t -76.45 -50.16 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 14.7 mt -47.98 -30.37 4.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.225 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -112.82 -25.72 8.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ALA . . . . . 0.468 ' O ' ' HB2' ' A' ' 25' ' ' ALA . . . -76.46 -39.14 54.18 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -65.11 -35.4 81.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.249 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -91.27 30.6 1.24 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tp -174.63 35.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.201 -0.666 . . . . 0.0 109.201 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 8' ' ' THR . . . . . 0.472 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 4.3 m . . . . . 0 C--N 1.324 -0.538 0 O-C-N 124.595 1.185 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.648 -0.501 . . . . 0.0 109.648 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.472 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.2 mt -64.85 -13.96 57.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.2 OUTLIER -72.1 115.94 11.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ARG . . . . . 0.57 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER 89.24 -23.08 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.334 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.9 OUTLIER -77.12 -57.32 3.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 75.2 t -72.8 -48.2 46.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 6.0 mt -49.22 -29.33 5.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.241 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 20' ' ' ARG . . . . . 0.471 ' C ' HD21 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -134.89 24.25 3.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 110.287 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -154.32 -46.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 109.348 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -65.35 -22.88 66.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLN . . . . . 0.513 ' HG3' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -96.82 28.71 3.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LEU . . . . . 0.513 HD23 ' HG3' ' A' ' 23' ' ' GLN . 0.6 OUTLIER -174.83 36.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.932 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo . . . . . 0 N--CA 1.452 -0.918 0 N-CA-C 111.058 -0.401 . . . . 0.0 111.058 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.718 ' HB2' HD11 ' A' ' 5' ' ' LEU . 18.2 Cg_endo -75.04 167.76 26.31 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.543 1.812 . . . . 0.0 111.006 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.509 ' O ' HD23 ' A' ' 5' ' ' LEU . 2.9 mp -139.79 146.62 24.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 63.67 54.29 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.038 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.718 HD11 ' HB2' ' A' ' 2' ' ' PRO . 1.4 pp -178.29 57.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.931 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 14.8 t0 -164.74 -51.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 39.3 mt -110.54 36.31 3.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 17.0 m -94.71 -49.43 5.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.344 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.923 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.1 m80 -63.07 -26.49 68.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.554 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -69.98 -18.03 63.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.923 HD12 ' CG ' ' A' ' 9' ' ' DPN . 68.4 mt -95.91 54.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.8 ptm180 167.24 -30.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.364 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -87.9 -45.43 10.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 110.3 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 64.7 t -80.35 -19.99 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.142 . . . . 0.0 109.329 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 38.6 mt -86.3 -14.05 44.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.214 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.61 -30.76 24.71 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 110.243 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.523 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 73.22 5.33 5.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.362 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.763 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -117.52 -38.45 3.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.98 -17.56 21.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -65.04 -21.18 66.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 1.161 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -111.63 33.9 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.763 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.31 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.568 1.167 . . . . 0.0 109.246 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.23 47.0 0.83 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.571 1.17 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -179.74 -61.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.27 -34.84 59.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.484 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 3.7 tm-20 -56.97 -28.61 62.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.241 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 36.0 m80 -68.06 -33.16 74.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.656 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 2.0 p -75.43 -1.25 23.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.428 1.08 . . . . 0.0 110.002 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.484 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.59 -34.24 10.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.27 -57.13 11.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.285 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.1 mttt 65.4 54.67 1.13 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.455 ' HA ' HD22 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -85.49 -58.97 2.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.083 . . . . 0.0 109.278 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -104.4 -63.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.26 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.492 ' HA ' HD13 ' A' ' 37' ' ' ILE . 5.9 mm 61.23 155.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 15.8 mm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.454 -0.831 0 N-CA-C 111.013 -0.418 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.88 -179.98 5.48 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.469 1.773 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 34.2 mt -99.27 80.18 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.894 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.6 m -93.12 32.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.985 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 pp -109.95 -15.9 13.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -127.46 -52.18 1.38 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -75.65 60.71 1.28 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.505 ' HA ' HD12 ' A' ' 11' ' ' LEU . 26.1 m -135.01 -47.82 0.73 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 110.404 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.579 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 49.3 m-70 -74.08 -16.35 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.613 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 8' ' ' THR . 42.6 mt -77.19 -15.77 59.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.579 HD12 ' CG ' ' A' ' 9' ' ' DPN . 71.8 mt -91.17 46.59 1.32 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 172.08 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 67.4 mt-10 -75.09 -45.76 39.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.078 . . . . 0.0 110.237 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 73.0 t -79.1 -59.58 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.376 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.67 -36.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.95 -50.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.686 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.686 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.47 -5.69 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.2 mmp_? -101.01 -24.93 14.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 110.281 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.79 -29.96 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -85.07 10.45 11.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.429 1.081 . . . . 0.0 110.242 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.83 24.26 9.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.755 ' C ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.36 36.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.428 1.08 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -128.44 26.42 5.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.446 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -162.17 -48.26 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 110.367 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -92.97 25.45 3.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 110.313 179.934 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.364 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -117.84 -37.25 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.125 . . . . 0.0 110.261 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.446 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 7.8 p-80 -67.1 -33.54 75.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.594 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.33 -1.26 22.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.997 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.364 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.46 -33.61 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.277 -179.955 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -50.79 -32.22 19.29 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.593 1.183 . . . . 0.0 110.318 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.9 mttm -62.61 -50.57 70.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.7 tp -45.12 -60.5 2.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -110.33 -57.3 2.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.2 mp -48.77 155.26 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.288 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.5 pt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.998 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.891 0 N-CA-C 111.018 -0.416 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.41 ' O ' ' C ' ' A' ' 3' ' ' ILE . 18.4 Cg_endo -75.05 143.62 29.11 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.448 1.762 . . . . 0.0 110.988 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.665 ' O ' HG22 ' A' ' 3' ' ' ILE . 1.2 mp 39.62 88.37 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 18.6 m -145.83 35.25 1.03 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -153.55 48.64 0.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -164.63 -47.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.2 mt -103.04 42.93 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.34 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.1 m -94.16 -45.8 7.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.573 1.17 . . . . 0.0 110.413 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.452 ' CB ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 51.7 m-70 -64.2 -26.97 68.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.624 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 63.1 mt -65.33 -15.84 62.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 1.07 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.452 HD12 ' CB ' ' A' ' 9' ' ' DPN . 31.3 mt -107.86 58.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.211 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 169.05 -40.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -68.09 -54.64 16.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.103 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.412 ' O ' ' N ' ' A' ' 18' ' ' NLE . 70.0 t -70.93 -54.88 16.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.194 . . . . 0.0 109.343 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.6 HD22 ' NH2' ' A' ' 20' ' ' ARG . 47.7 mt -42.63 -38.6 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -45.05 -39.86 6.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.692 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.692 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.69 -6.02 1.14 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.6 ' NH2' HD22 ' A' ' 16' ' ' LEU . 25.8 mmt85 -99.86 -41.0 7.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.72 -38.84 90.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -64.92 -19.5 65.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 35.1 mt-30 -100.45 29.89 4.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.357 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.508 HD22 ' HG2' ' A' ' 28' ' ' GLU . 5.5 mt -167.3 31.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -144.97 52.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.429 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -173.37 -48.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.294 179.926 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -100.1 23.08 10.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.462 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -113.03 -28.95 7.5 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.429 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 9.8 p-80 -70.5 -38.63 74.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.585 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 90.0 p -75.33 -1.31 23.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.462 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -92.61 -35.79 13.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -80.94 52.61 1.79 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.261 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -62.05 -39.74 93.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.9 tt -53.67 -73.42 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.344 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -89.69 -146.3 0.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.475 ' HA ' HD12 ' A' ' 37' ' ' ILE . 5.3 tp -171.46 161.78 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.565 1.166 . . . . 0.0 109.329 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.452 -0.951 0 N-CA-C 110.987 -0.428 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 139.46 24.11 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.472 1.775 . . . . 0.0 111.009 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.9 mp -126.67 84.61 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 89.8 p -94.93 35.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mt -115.39 -44.41 2.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -101.37 -62.11 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.225 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 68.56 9.34 7.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.236 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.0 m -95.11 -48.9 5.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -96.22 11.74 33.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.552 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.961 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.36 -14.55 13.28 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.422 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 77.5 mt -95.93 56.7 1.73 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.422 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 1.1 ptp180 164.31 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -82.29 -46.03 14.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.551 1.157 . . . . 0.0 110.212 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 63.0 t -71.49 -59.02 3.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.602 1.189 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.453 ' H ' HD12 ' A' ' 16' ' ' LEU . 3.6 mp -45.03 -35.4 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.392 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.38 -57.66 2.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.348 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.692 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.692 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.44 -5.63 1.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.443 1.09 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -135.19 27.46 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -172.73 -41.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.419 1.075 . . . . 0.0 109.274 -179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.47 ' CG ' ' O ' ' A' ' 22' ' ' GLU . 25.1 tt0 -74.01 -2.82 25.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 110.283 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.536 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -121.05 34.99 5.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 -179.962 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.697 ' O ' HD12 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -174.45 34.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -161.86 28.91 0.12 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -126.96 -52.53 1.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 -179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.1 -36.44 72.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -79.49 -28.81 41.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 14.5 m80 -71.77 -40.97 68.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.591 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 28.4 t -75.22 -1.36 22.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.414 1.071 . . . . 0.0 110.026 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -89.19 -36.46 15.64 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -81.95 -33.29 30.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 0.0 110.231 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt 46.76 52.22 11.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 109.34 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -79.98 -63.08 1.49 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.52 1.137 . . . . 0.0 109.257 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.74 -146.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.395 1.06 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -47.68 145.48 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 88.9 mt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.968 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.451 -0.979 0 N-CA-C 110.994 -0.425 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.18 25.36 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.537 1.809 . . . . 0.0 110.976 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.3 tt -93.97 174.21 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.386 1.054 . . . . 0.0 109.253 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.414 ' O ' HD23 ' A' ' 5' ' ' LEU . 2.2 m -145.03 62.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.576 1.173 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 4' ' ' SER . 42.1 mt -146.53 -51.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -91.32 -48.31 6.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.472 ' N ' ' CD2' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -89.08 44.62 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.262 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.9 m -94.93 -41.36 9.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 m80 -73.34 -20.98 60.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 109.582 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.442 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 75.3 mt -69.61 -9.7 55.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -87.93 -49.48 7.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.359 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.49 ' N ' HD12 ' A' ' 12' ' ' LEU . 4.3 ptm180 -73.87 -34.27 64.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -69.47 -46.12 67.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.318 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.442 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 62.2 t -71.27 -44.76 72.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 12' ' ' LEU . 8.9 mt -40.87 -43.47 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -46.13 -45.89 16.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 110.234 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.71 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.71 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 84.82 -9.79 0.86 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.453 ' CA ' ' OE1' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -134.07 32.35 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.585 1.178 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.455 ' N ' ' OE1' ' A' ' 23' ' ' GLN . . . -175.26 -36.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -63.08 -12.36 26.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.43 1.081 . . . . 0.0 110.352 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.459 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -104.53 33.63 3.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.459 HD23 ' O ' ' A' ' 23' ' ' GLN . 0.4 OUTLIER 168.7 42.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 1.073 . . . . 0.0 109.281 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -178.16 37.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -141.08 -56.2 0.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.236 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -55.92 -47.54 77.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.395 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.5 OUTLIER -63.35 -25.35 68.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 110.298 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.5 m80 -89.46 16.24 7.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 109.555 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 44.0 t -165.08 34.61 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 110.028 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.395 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -113.29 -42.7 3.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.49 68.9 1.63 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 110.295 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -173.02 58.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.374 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.1 mp -70.84 -65.71 0.7 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -108.31 -58.19 2.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.322 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 mp 63.14 155.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.343 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.8 mp . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.928 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.452 -0.919 0 N-CA-C 111.009 -0.419 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.409 ' O ' ' O ' ' A' ' 3' ' ' ILE . 18.2 Cg_endo -75.05 160.39 40.04 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.755 HG23 ' N ' ' A' ' 4' ' ' SER . 0.4 OUTLIER 43.12 -165.1 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.755 ' N ' HG23 ' A' ' 3' ' ' ILE . 0.2 OUTLIER 42.62 46.99 4.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.0 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.628 HD12 ' HB2' ' A' ' 6' ' ' ASP . 4.3 pp -113.03 -36.96 4.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.628 ' HB2' HD12 ' A' ' 5' ' ' LEU . 21.0 t0 -127.69 -45.62 1.46 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -76.2 58.18 1.22 Allowed 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 82.5 m -137.0 -48.04 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.598 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.39 -23.84 62.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.137 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 52.9 mt -68.21 -17.19 64.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.595 1.185 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.598 HD12 ' CG ' ' A' ' 9' ' ' DPN . 94.7 mt -94.85 46.5 1.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 172.36 -41.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -71.66 -45.86 60.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.291 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 98.0 t -82.16 -49.55 17.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.365 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 11.8 mt -41.22 -41.25 1.8 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 179.914 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -47.06 -49.77 20.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.327 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.708 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.708 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 87.05 -15.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -118.43 -9.26 10.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 110.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.89 44.92 1.36 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.417 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 13.1 pt-20 -144.23 -42.22 0.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 110.337 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.482 ' O ' HD23 ' A' ' 24' ' ' LEU . 3.3 pt20 -89.99 24.45 2.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.582 1.177 . . . . 0.0 110.347 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.482 HD23 ' O ' ' A' ' 23' ' ' GLN . 77.1 mt -154.2 26.2 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -128.2 51.98 1.93 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 177.87 -60.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 110.327 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -40.8 59.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.408 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 1.5 tp10 -50.01 -28.6 7.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 20.8 m80 -69.2 -41.89 76.5 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.472 1.108 . . . . 0.0 109.576 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 30.4 t -75.29 -1.24 22.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.013 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.408 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER -91.56 -37.89 12.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.346 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 30.7 mtt180 -73.27 64.98 0.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.435 1.084 . . . . 0.0 110.288 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.1 mtmt -62.66 -58.4 7.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 mp 64.53 77.52 0.31 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -96.23 -59.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.317 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.476 ' HA ' HD13 ' A' ' 37' ' ' ILE . 6.0 mm -151.32 155.36 7.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 82.2 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.955 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.94 0 N-CA-C 111.064 -0.398 . . . . 0.0 111.064 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 134.92 18.34 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.464 1.771 . . . . 0.0 110.999 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.443 ' O ' HG22 ' A' ' 3' ' ' ILE . 3.4 mp -103.39 71.57 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.435 1.084 . . . . 0.0 109.25 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.07 78.97 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 110.003 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -172.45 52.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -162.85 -51.75 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mt -75.39 -26.69 58.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.1 p -64.82 -61.13 2.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.613 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -61.7 -28.08 69.15 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.524 1.14 . . . . 0.0 109.574 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -64.5 -21.84 66.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.613 HD12 ' CG ' ' A' ' 9' ' ' DPN . 69.7 mt -93.72 48.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.341 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 172.33 -35.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.327 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -80.31 -47.28 14.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 52.9 t -78.19 -40.14 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.494 HD12 ' C ' ' A' ' 12' ' ' LEU . 26.3 mt -45.32 -37.89 5.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -43.94 -51.13 7.85 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.668 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.668 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.39 -5.52 1.2 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.742 ' O ' HD23 ' A' ' 24' ' ' LEU . 8.7 mtp180 -100.91 -40.86 7.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 110.353 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.656 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -73.24 -21.53 60.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.6 -20.23 50.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.44 32.94 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.742 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.25 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . -174.04 35.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -156.94 -50.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -73.04 -31.66 64.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.407 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -56.94 -27.36 60.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.265 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 69.8 m80 -70.78 -42.03 70.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.619 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 39.7 t -75.19 -2.07 26.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.407 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -88.49 -33.43 17.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 42.2 mtt85 -97.47 88.84 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.271 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 67.2 73.44 0.34 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.478 ' C ' HD23 ' A' ' 34' ' ' LEU . 8.0 tt -56.09 -67.25 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' NLE . . . . . 0.666 ' HE2' ' O ' ' A' ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.05 -49.62 10.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.245 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.446 ' HA ' HD13 ' A' ' 37' ' ' ILE . 8.7 mm 65.42 153.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 109.357 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 3.0 mp . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.469 1.106 . . . . 0.0 109.334 179.973 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.862 0 N-CA-C 110.995 -0.425 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 162.82 36.55 Favored 'Trans proline' 0 C--N 1.361 1.203 0 O-C-N 124.491 1.785 . . . . 0.0 111.002 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.9 mp -137.45 132.89 45.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.436 ' HA ' HD21 ' A' ' 7' ' ' LEU . 0.4 OUTLIER 64.26 67.19 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 110.032 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.453 HD23 ' H ' ' A' ' 6' ' ' ASP . 1.2 pt? -128.4 -45.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.453 ' H ' HD23 ' A' ' 5' ' ' LEU . 1.2 t0 -106.76 -63.08 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.253 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.436 HD21 ' HA ' ' A' ' 4' ' ' SER . 0.3 OUTLIER 67.6 10.13 7.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 18.9 m -95.08 -41.5 9.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 0.0 110.408 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -18.03 51.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.132 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 98.9 mt -63.02 -28.29 70.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.088 . . . . 0.0 109.347 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 45.0 mt -66.32 -69.92 0.27 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.178 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.7 ptm180 -53.96 -19.48 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.0 mm-40 -84.84 -58.47 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.502 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -64.95 -49.62 78.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 0.0 109.346 179.927 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.502 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 76.6 mt -45.74 -38.76 7.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -53.0 -38.67 62.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.348 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.671 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.671 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.65 -6.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.407 ' HG3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -107.36 -18.93 13.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.306 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.407 ' N ' ' HG3' ' A' ' 20' ' ' ARG . . . -84.92 -42.12 15.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -65.22 -21.67 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -97.67 27.73 4.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.455 HD12 ' HA ' ' A' ' 24' ' ' LEU . 11.3 tp -174.81 35.78 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -157.52 58.8 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.603 ' HA ' ' CE1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER 174.24 -34.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.272 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -97.8 -1.66 42.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.254 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.534 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -112.94 -20.68 11.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.603 ' CE1' ' HA ' ' A' ' 26' ' ' GLN . 0.8 OUTLIER -86.11 13.18 8.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.147 . . . . 0.0 109.667 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -164.51 30.55 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.945 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.534 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -100.56 -30.51 11.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -48.32 -32.66 7.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.2 pttt -87.34 30.66 0.77 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 31' ' ' LYS . 1.6 tt -72.96 115.86 12.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -109.0 -63.82 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.3 mp -62.66 154.51 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ILE . . . . . 0.45 HD12 ' C ' ' A' ' 38' ' ' ILE . 2.7 pp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.869 0 N-CA-C 111.004 -0.422 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.726 ' HG2' HD21 ' A' ' 5' ' ' LEU . 18.1 Cg_endo -75.03 159.28 41.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.528 1.804 . . . . 0.0 111.049 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.709 HG23 ' O ' ' A' ' 3' ' ' ILE . 5.8 tp -137.8 55.25 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.71 62.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.034 -179.898 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.726 HD21 ' HG2' ' A' ' 2' ' ' PRO . 0.6 OUTLIER -170.37 54.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -165.27 -42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.236 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.63 -49.21 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.645 ' HA ' HD23 ' A' ' 11' ' ' LEU . 2.6 m -65.27 -51.22 62.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.417 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -100.91 9.65 42.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.609 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.942 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -115.61 -8.44 12.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.895 ' CD1' HD12 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -95.54 -56.4 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.42 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 3.6 ptm180 -68.01 -33.2 74.16 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.401 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 6.4 mm-40 -72.11 -47.18 53.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 37.8 t -64.94 -51.17 70.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.394 1.059 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.895 HD12 ' CD1' ' A' ' 12' ' ' LEU . 12.7 mt -51.37 -35.06 36.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.19 -44.43 43.03 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.304 179.904 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.686 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.686 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.51 -5.76 1.17 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.571 1.169 . . . . 0.0 109.247 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -112.74 -15.29 12.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.804 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -94.76 -25.03 16.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -64.97 -39.27 93.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -105.91 32.03 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.5 tp -179.86 38.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.256 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.804 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . -178.78 57.83 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.552 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 3.0 mm-40 -171.3 -42.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 9.7 tp60 -107.56 -2.71 20.06 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.409 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -85.39 -27.89 25.52 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.504 1.128 . . . . 0.0 110.305 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.552 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 6.7 p-80 -70.72 -41.87 71.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.527 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.45 -1.29 23.37 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 0.0 109.992 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.409 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.3 OUTLIER -89.51 -38.03 14.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 ptp180 -92.61 -30.75 15.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 57.16 57.06 4.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 44.8 tp -83.43 -60.55 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -101.29 -62.0 1.3 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.172 . . . . 0.0 110.265 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 3.0 tt -62.66 158.09 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.9 pt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 0.0 109.336 179.954 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.954 0 N-CA-C 111.047 -0.405 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -176.22 2.75 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.44 1.758 . . . . 0.0 111.052 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.695 ' O ' HG22 ' A' ' 3' ' ' ILE . 3.4 mp -142.45 68.37 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 23.3 m -169.3 51.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.947 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 pp -117.39 -41.85 2.94 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 109.237 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -98.79 -58.87 1.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.31 -1.06 2.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -96.21 -55.01 3.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.455 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.536 ' O ' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -83.47 -15.67 48.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 109.594 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 97.3 mt -68.39 -20.01 64.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.917 HD12 ' N ' ' A' ' 13' ' ' ARG . 3.0 pp -60.01 -52.16 66.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.335 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.917 ' N ' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER -66.55 -39.28 88.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 110.307 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -65.38 -52.87 50.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.489 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -64.68 -48.71 83.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.489 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 13.4 mt -40.08 -42.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 109.368 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -38.75 -57.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 0.0 110.3 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.694 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.75 -6.22 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.412 ' O ' ' CD2' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -102.59 -38.25 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.237 -179.939 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.94 -52.28 57.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.231 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -67.04 -9.24 36.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.23 26.81 8.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 110.331 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.786 ' O ' HD12 ' A' ' 24' ' ' LEU . 4.1 pp -175.5 35.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.83 41.98 0.69 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.402 1.064 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -159.5 -60.2 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -91.11 30.87 1.16 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 1.165 . . . . 0.0 110.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -119.48 -39.38 2.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 -179.93 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.1 p-80 -68.49 -35.1 77.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.602 1.189 . . . . 0.0 109.625 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.35 -1.29 23.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 110.027 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.0 -35.03 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.414 1.071 . . . . 0.0 109.302 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.21 -17.86 60.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 35' ' ' NLE . 1.3 ttpt -55.4 -51.01 68.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.34 99.63 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 0.0 109.346 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' NLE . . . . . 0.411 ' N ' ' O ' ' A' ' 33' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -107.11 -55.68 2.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.257 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.666 HG22 ' O ' ' A' ' 37' ' ' ILE . 32.4 mm 51.17 23.54 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.6 mt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -180.0 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.862 0 N-CA-C 110.995 -0.425 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.94 25.94 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.47 1.774 . . . . 0.0 111.039 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.729 ' O ' HG22 ' A' ' 3' ' ' ILE . 3.1 mt -134.53 58.34 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.5 p -148.43 48.84 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.98 -49.14 0.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -104.45 -44.93 4.79 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.404 ' HB2' HG23 ' A' ' 3' ' ' ILE . 0.9 OUTLIER -90.26 41.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.946 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.408 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 5.0 m -94.71 -45.58 7.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.406 ' HD1' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.567 ' CE1' ' NH2' ' A' ' 13' ' ' ARG . 2.7 t60 -70.56 -22.77 62.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.547 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.408 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.5 mt -63.67 -16.19 60.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.639 HD12 ' HB3' ' A' ' 13' ' ' ARG . 0.3 OUTLIER -74.42 116.9 15.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.639 ' HB3' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER 89.27 -22.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.411 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.6 OUTLIER -75.71 -57.68 3.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 110.302 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 4.0 t -74.31 -46.44 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.524 HD12 ' H ' ' A' ' 13' ' ' ARG . 17.7 mt -40.57 -42.92 1.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.259 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -43.51 -49.25 7.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.453 1.096 . . . . 0.0 110.264 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.671 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.671 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.58 -5.84 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.75 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -103.32 -38.54 7.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.234 -179.946 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.87 75.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -66.39 -10.59 45.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -103.39 27.43 7.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 110.305 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.21 36.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -174.1 42.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.229 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -139.88 -54.2 0.54 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.401 1.063 . . . . 0.0 110.288 179.892 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.498 ' O ' ' CB ' ' A' ' 31' ' ' LYS . 2.4 tt0 -71.8 -41.3 68.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 110.251 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -67.06 -22.65 65.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 110.253 -179.962 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m80 -85.69 7.26 24.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.595 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -169.72 36.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -108.08 -28.19 9.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.2 mmt180 -45.32 -53.73 8.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.15 -43.94 74.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -48.77 -61.98 1.76 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -110.74 -60.21 1.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.452 ' CG2' ' N ' ' A' ' 38' ' ' ILE . 3.8 mm -47.72 160.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.232 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ILE . . . . . 0.452 ' N ' ' CG2' ' A' ' 37' ' ' ILE . 29.7 mm . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 N--CA 1.453 -0.898 0 N-CA-C 110.991 -0.426 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.79 38.65 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.485 1.782 . . . . 0.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.404 HG23 ' CD2' ' A' ' 5' ' ' LEU . 1.1 tt -107.28 52.96 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.58 68.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.006 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.404 ' CD2' HG23 ' A' ' 3' ' ' ILE . 0.5 OUTLIER -169.03 51.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -161.27 -55.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -99.97 24.02 9.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.744 ' HA ' HD23 ' A' ' 11' ' ' LEU . 47.7 m -89.84 -52.59 4.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.463 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 26.3 m-70 -89.93 -12.95 37.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.65 179.9 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.91 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -82.99 -8.21 59.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.766 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.1 OUTLIER -91.55 -54.21 3.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.424 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 13.9 ptm180 -66.97 -33.98 76.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.463 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 6.6 mm-40 -71.54 -50.56 30.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 55.9 t -64.97 -48.77 82.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.581 HD12 ' CD1' ' A' ' 12' ' ' LEU . 10.8 mt -41.14 -42.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.268 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 mt-10 -57.96 -55.84 29.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.4 9.72 3.73 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -119.73 -39.24 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.403 ' HB1' ' HB3' ' A' ' 25' ' ' ALA . . . -86.43 -26.8 24.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -64.92 -32.99 74.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -112.06 30.23 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.633 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 4.0 tp -179.35 38.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.633 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 168.07 51.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.909 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 177.39 -43.2 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' GLN . . . . . 0.409 ' O ' ' N ' ' A' ' 30' ' ' SER . 0.1 OUTLIER -85.82 -38.11 18.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.329 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -48.53 -36.43 15.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 110.232 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.7 m80 -69.09 -34.17 74.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.602 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 27' ' ' GLN . 31.7 t -75.36 -1.5 24.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.974 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.1 -35.44 10.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.75 -18.64 8.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.243 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 21.9 pttt -55.73 -32.47 63.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 1.08 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.445 ' HA ' HD22 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -60.16 -57.59 12.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.128 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -102.86 -60.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.3 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.6 mp 65.39 155.04 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 8.5 mm . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.918 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.453 -0.887 0 N-CA-C 110.983 -0.43 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 158.66 41.92 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.511 1.795 . . . . 0.0 110.968 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.9 mp -128.31 88.04 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 86.0 p -93.51 34.04 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.949 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -119.35 -41.69 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.56 -40.79 14.87 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.515 ' N ' ' CD2' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -91.45 39.68 1.01 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.448 HG23 HD12 ' A' ' 11' ' ' LEU . 2.0 m -94.75 -44.54 7.73 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.48 1.113 . . . . 0.0 110.408 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.902 ' O ' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 38.2 m-70 -77.24 -20.53 55.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.566 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.448 HD12 HG23 ' A' ' 8' ' ' THR . 67.3 mt -63.69 -13.27 41.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.902 HD23 ' O ' ' A' ' 9' ' ' DPN . 0.3 OUTLIER -89.84 41.39 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 173.77 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.229 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -69.96 -44.96 68.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 56.1 t -79.7 -59.52 2.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.067 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 29.2 mt -40.46 -34.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -44.99 -57.24 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.545 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . -134.24 9.84 3.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.326 179.916 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.935 ' O ' HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -138.94 22.51 2.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 0.0 110.265 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -145.89 -46.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.82 -25.33 67.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.545 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 3.3 pt20 -109.14 30.66 6.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 0.0 110.279 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.935 HD11 ' O ' ' A' ' 20' ' ' ARG . 1.3 pp 178.38 39.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.634 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 167.81 53.48 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.558 1.161 . . . . 0.0 109.188 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.549 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 9.2 tp-100 -168.71 -43.22 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.265 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -104.7 -31.48 9.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.221 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.39 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.3 OUTLIER -53.36 -39.58 64.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 110.272 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.549 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 3.1 p-80 -66.24 -34.05 77.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.563 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 28.9 t -75.36 -1.39 23.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 109.992 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.39 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.83 -33.99 10.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.25 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.414 ' HG3' ' N ' ' A' ' 33' ' ' LYS . 5.2 ptm180 -87.61 -43.45 11.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 110.308 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -66.63 -10.74 49.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' LYS . 7.7 tt -40.3 -52.62 2.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 36' ' ' GLU . . . . . 0.458 ' CA ' ' OE1' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -79.14 -60.27 2.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.428 HD12 ' HA ' ' A' ' 37' ' ' ILE . 3.1 tp -171.96 163.75 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.4 pp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.959 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.907 0 N-CA-C 111.03 -0.411 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 143.09 28.71 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.452 1.764 . . . . 0.0 111.002 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 1.6 mt -141.32 135.3 31.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 10.7 m 62.31 69.46 0.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.573 1.171 . . . . 0.0 110.001 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.749 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -56.2 -65.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -118.82 -5.27 10.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 76.4 -54.54 0.59 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 0.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.63 ' HA ' HD23 ' A' ' 11' ' ' LEU . 46.2 m -67.04 -47.39 71.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.468 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.796 ' CB ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.565 ' CE1' HD21 ' A' ' 5' ' ' LEU . 0.1 OUTLIER -93.73 11.52 28.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.579 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.667 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.97 -35.8 5.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.563 1.165 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.796 HD12 ' CB ' ' A' ' 9' ' ' DPN . 74.8 mt -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.3 ttt180 -61.15 -39.09 88.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.331 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.493 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 11.1 mm-40 -63.1 -48.66 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.423 ' O ' ' O ' ' A' ' 18' ' ' NLE . 23.5 t -72.19 -60.42 2.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' VAL . 45.3 mt -39.68 -38.1 0.59 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -61.31 -56.95 14.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.742 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.742 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 89.64 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.406 ' H ' ' C ' ' A' ' 18' ' ' NLE . 10.8 mmm180 -91.45 -35.41 14.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.57 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -69.09 -35.47 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.226 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.0 tt0 -71.68 -18.03 62.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.259 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.429 ' O ' ' CB ' ' A' ' 24' ' ' LEU . 0.1 OUTLIER -93.56 30.7 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.489 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.6 OUTLIER 168.4 42.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . 175.42 41.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.396 1.06 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.536 ' NE2' ' O ' ' A' ' 25' ' ' ALA . 75.1 mm-40 -154.74 -58.31 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.285 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.17 1.34 28.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 110.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.399 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -112.6 -23.63 10.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.278 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 26.5 m80 -90.14 18.03 6.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.588 1.18 . . . . 0.0 109.594 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.01 30.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.992 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.399 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -111.92 -39.01 4.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.8 mmt180 -39.6 -55.03 1.93 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.487 1.117 . . . . 0.0 110.258 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 65.15 58.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -81.21 -61.07 2.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -102.03 -57.87 1.99 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.2 mp -41.12 155.14 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.278 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 39.8 mm . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.422 1.076 . . . . 0.0 109.325 179.98 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.869 0 N-CA-C 111.002 -0.422 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 3' ' ' ILE . 18.2 Cg_endo -74.92 132.44 15.54 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.498 1.788 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.784 HG21 HD23 ' A' ' 5' ' ' LEU . 0.3 OUTLIER 35.35 -148.69 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.75 ' N ' HG23 ' A' ' 3' ' ' ILE . 82.3 p -143.98 36.06 1.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 110.002 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.784 HD23 HG21 ' A' ' 3' ' ' ILE . 1.7 pp -107.37 -20.72 13.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -87.79 -38.45 15.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -93.02 37.48 1.03 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.407 ' HA ' HD23 ' A' ' 11' ' ' LEU . 5.6 m -92.38 -53.15 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.375 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.467 ' HB3' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.448 ' NE2' ' NH1' ' A' ' 13' ' ' ARG . 8.2 m80 -81.94 -19.63 40.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.622 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.77 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -67.76 -31.41 71.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.772 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -62.63 -48.97 77.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.672 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.0 ptp180 -72.62 -34.27 67.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 0.5 OUTLIER -67.07 -53.88 26.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.595 1.185 . . . . 0.0 110.256 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.418 ' O ' ' N ' ' A' ' 18' ' ' NLE . 2.9 t -64.78 -42.8 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 12' ' ' LEU . 9.5 mt -44.0 -42.38 5.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -46.37 -38.26 8.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.301 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.679 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.679 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.7 -6.24 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.583 1.177 . . . . 0.0 109.276 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -111.44 7.96 21.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.351 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.58 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -159.96 -44.67 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.392 179.929 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -64.71 -19.08 65.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.346 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.5 ' CG ' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -117.06 26.92 9.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.4 tp -178.47 40.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.115 . . . . 0.0 109.371 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . -176.16 61.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.565 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER 175.1 -36.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -109.63 -26.79 9.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.397 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -62.1 -28.05 69.36 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.565 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.2 p-80 -71.5 -40.75 69.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.634 179.935 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -1.37 23.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.397 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -89.77 -37.13 14.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.956 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.94 49.23 1.69 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.451 ' C ' ' H ' ' A' ' 35' ' ' NLE . 0.0 OUTLIER -56.69 -39.1 73.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.943 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 34' ' ' LEU . . . . . 0.432 HD13 ' HA ' ' A' ' 34' ' ' LEU . 0.2 OUTLIER 69.69 -66.57 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.349 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 35' ' ' NLE . . . . . 0.451 ' H ' ' C ' ' A' ' 33' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -89.39 -146.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 mp -58.26 155.96 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 22.6 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.898 0 N-CA-C 110.98 -0.431 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.37 22.77 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.453 1.765 . . . . 0.0 111.012 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.563 ' O ' HG23 ' A' ' 3' ' ' ILE . 8.4 tt -129.81 48.05 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -179.901 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 10.1 m 71.52 68.27 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.983 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.45 ' H ' HD23 ' A' ' 5' ' ' LEU . 1.5 pt? -124.45 -44.15 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.648 ' C ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -119.82 -62.89 1.44 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.571 1.169 . . . . 0.0 109.247 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.648 HD12 ' C ' ' A' ' 6' ' ' ASP . 3.1 mp 67.33 10.28 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.839 ' HA ' HD23 ' A' ' 11' ' ' LEU . 93.7 m -94.98 -46.14 6.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.423 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -95.28 12.38 29.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.616 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.839 HD23 ' HA ' ' A' ' 8' ' ' THR . 0.3 OUTLIER -113.42 -35.21 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -60.41 -89.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.0 ptp180 -42.87 -30.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 110.338 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -68.42 -56.06 9.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.607 1.192 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.06 -49.53 55.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.1 mt -46.18 -34.76 4.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.364 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -48.84 -53.9 17.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.563 1.165 . . . . 0.0 110.262 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.37 9.7 3.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.67 ' O ' HD23 ' A' ' 24' ' ' LEU . 4.2 mmt180 -119.11 -39.77 2.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.56 -42.13 92.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.23 -18.1 65.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.247 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -95.9 27.36 3.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.14 36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 174.39 52.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.616 1.198 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.443 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 0.8 OUTLIER -178.78 -52.1 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.133 . . . . 0.0 110.307 -179.973 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -99.76 22.16 11.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.397 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 2.7 tp10 -112.74 -28.08 7.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 179.922 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.443 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 9.2 p-80 -70.55 -41.58 72.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.652 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 88.2 p -75.38 -1.23 22.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 0.0 109.948 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.397 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -90.26 -38.49 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.342 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 71.8 mtt180 -57.28 92.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -173.48 -51.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.03 127.53 32.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -146.46 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 tt -62.69 175.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.418 1.074 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 18.0 mm . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.253 -179.926 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.454 -0.851 0 N-CA-C 111.002 -0.422 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.732 ' C ' HD12 ' A' ' 3' ' ' ILE . 18.2 Cg_endo -74.99 173.4 14.57 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.802 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.732 HD12 ' C ' ' A' ' 2' ' ' PRO . 2.7 mp -149.0 139.74 16.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.402 ' HA ' ' OG1' ' A' ' 8' ' ' THR . 73.1 m 64.28 70.93 0.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.411 1.069 . . . . 0.0 109.989 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.5 mp -105.64 -68.21 0.88 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -123.68 -43.76 2.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 68.2 mt -81.02 54.33 2.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.325 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.657 ' HA ' HD23 ' A' ' 11' ' ' LEU . 1.2 m -94.93 -35.47 11.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.391 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.1 m80 -86.09 -16.68 37.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.914 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -77.44 -11.46 59.85 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.481 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 72.7 mt -103.0 53.65 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.35 179.918 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.4 ptm180 172.23 -37.68 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -67.42 -53.63 27.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.331 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 53.8 t -70.23 -57.9 6.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LEU . . . . . 0.481 ' CD1' ' HA ' ' A' ' 12' ' ' LEU . 3.5 mp -43.84 -29.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.302 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.42 -54.22 23.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.36 9.64 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.5 mtt180 -118.8 -38.35 3.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.161 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -76.55 -30.61 57.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -72.02 -32.37 67.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.455 1.097 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.59 33.73 1.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 110.299 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.604 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 28.6 tp -174.44 38.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.604 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 169.76 57.31 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.147 . . . . 0.0 109.361 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.527 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 7.9 tp-100 -171.85 -41.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.332 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -112.06 -26.13 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.38 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 1.3 tp10 -65.12 -27.67 68.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 110.246 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.527 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.4 p-80 -71.41 -40.91 70.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.616 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 1.2 t -75.43 -1.23 23.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.035 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.38 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -89.65 -39.08 13.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.1 ptm180 -71.73 -25.47 62.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 14.3 ttpp -59.55 -42.6 92.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 tp -50.13 -61.79 1.95 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -109.82 -59.03 1.98 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 110.279 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.431 HG23 ' N ' ' A' ' 38' ' ' ILE . 0.4 OUTLIER 67.23 165.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ILE . . . . . 0.431 ' N ' HG23 ' A' ' 37' ' ' ILE . 1.8 pp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.855 0 N-CA-C 111.005 -0.421 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 142.86 28.49 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.459 1.768 . . . . 0.0 111.015 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -137.56 178.38 4.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 55.2 m -146.32 62.72 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 0.0 110.084 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 41.2 mt -146.62 -47.16 0.19 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.367 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ASP . . . . . 0.446 ' O ' ' HG ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -126.44 -62.44 1.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.446 ' HG ' ' O ' ' A' ' 6' ' ' ASP . 0.3 OUTLIER 53.58 18.89 1.56 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.51 ' HA ' HD23 ' A' ' 11' ' ' LEU . 0.9 OUTLIER -95.91 -49.09 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.376 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.643 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' HIS . . . . . 0.401 ' O ' ' OE2' ' A' ' 14' ' ' GLU . 0.2 OUTLIER -95.63 12.99 27.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.609 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.776 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -114.29 -35.78 4.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.643 HD12 ' CG ' ' A' ' 9' ' ' DPN . 96.0 mt -60.31 -55.75 29.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 -61.98 -37.35 84.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.401 ' OE2' ' O ' ' A' ' 10' ' ' HIS . 22.7 mt-10 -68.13 -53.84 22.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.1 . . . . 0.0 110.292 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 3.2 t -64.84 -45.95 93.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.315 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 15.1 mt -41.7 -41.74 2.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.915 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 -42.49 -58.02 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.26 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.668 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.668 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.67 -6.36 1.13 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.449 ' O ' HD21 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -121.5 17.84 11.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 110.355 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.78 -45.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -64.32 -11.38 31.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.403 ' O ' ' CD ' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -111.8 34.12 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.293 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.584 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -174.95 36.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.584 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 170.77 49.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLN . . . . . 0.588 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 3.3 tp-100 -160.36 -43.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -108.12 -22.35 12.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.085 . . . . 0.0 110.291 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.422 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 1.0 OUTLIER -66.46 -31.05 71.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 29' ' ' HIS . . . . . 0.588 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.9 p-80 -67.78 -41.68 82.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.575 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -75.26 -1.41 23.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.587 1.179 . . . . 0.0 109.996 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.422 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -93.16 -35.26 13.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.4 mtp180 -92.11 53.51 2.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.327 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.4 -40.42 71.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.3 tp 65.99 -75.11 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -89.67 -57.98 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.338 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 2.4 tt -56.05 160.67 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.254 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 14.4 mt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 179.998 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.947 0 N-CA-C 110.996 -0.425 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 132.55 15.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.476 1.777 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.751 HG23 ' O ' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -131.77 52.41 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.0 m -145.31 41.0 1.24 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -149.88 38.62 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -160.07 -46.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.264 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -79.09 58.02 2.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.306 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.656 ' HA ' HD23 ' A' ' 11' ' ' LEU . 28.7 m -135.04 -53.24 0.79 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' DPN . . . . . 0.836 ' HB3' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -87.44 8.94 22.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.674 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -105.11 -7.49 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.836 HD23 ' HB3' ' A' ' 9' ' ' DPN . 0.3 OUTLIER -95.5 38.69 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 -174.34 -39.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 110.238 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.86 -51.54 57.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 97.1 t -76.45 -50.16 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 14.7 mt -47.98 -30.37 4.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.87 -54.91 31.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.225 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.27 9.47 3.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -112.82 -25.72 8.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ALA . . . . . 0.468 ' O ' ' HB2' ' A' ' 25' ' ' ALA . . . -76.46 -39.14 54.18 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -65.11 -35.4 81.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.249 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -91.27 30.6 1.24 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tp -174.63 35.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' A' ' 21' ' ' ALA . . . -135.7 13.68 3.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.23 -49.51 0.93 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 6.9 tp60 -55.16 -33.3 62.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -77.41 -19.77 55.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.4 m80 -90.46 19.19 5.44 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.495 1.122 . . . . 0.0 109.605 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 1.2 t -165.03 30.06 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.013 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -111.19 -32.13 6.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.263 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 12.6 mtt85 -51.11 91.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -174.87 61.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.363 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -92.5 -54.31 3.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.357 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.04 -151.78 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 110.38 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.466 HD13 ' C ' ' A' ' 37' ' ' ILE . 0.0 OUTLIER -54.95 143.89 6.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.266 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.1 pp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.973 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.906 0 N-CA-C 110.952 -0.441 . . . . 0.0 110.952 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' PRO . . . . . 0.612 ' O ' HD12 ' A' ' 7' ' ' LEU . 18.5 Cg_endo -74.92 139.68 24.79 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.498 1.788 . . . . 0.0 111.038 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ILE . . . . . 0.737 HG23 ' O ' ' A' ' 3' ' ' ILE . 0.4 OUTLIER -143.7 46.2 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 4' ' ' SER . . . . . 0.442 ' O ' ' CB ' ' A' ' 5' ' ' LEU . 0.8 OUTLIER -159.27 70.72 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.987 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.442 ' CB ' ' O ' ' A' ' 4' ' ' SER . 0.4 OUTLIER 84.11 55.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.406 1.066 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -165.08 -43.23 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.612 HD12 ' O ' ' A' ' 2' ' ' PRO . 3.7 mt -106.33 41.85 1.36 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.599 1.187 . . . . 0.0 109.201 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' THR . . . . . 0.472 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 4.3 m -94.18 -46.46 7.08 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.595 1.185 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -78.03 -19.67 53.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.648 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.472 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.2 mt -64.85 -13.96 57.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.2 OUTLIER -72.1 115.94 11.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.57 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER 89.24 -23.08 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.334 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.9 OUTLIER -77.12 -57.32 3.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 75.2 t -72.8 -48.2 46.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 6.0 mt -49.22 -29.33 5.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -38.37 82.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.241 -179.922 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' NLE . . . . . 0.696 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ALA . . . . . 0.696 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.44 -5.73 1.18 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.471 ' C ' HD21 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -134.89 24.25 3.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 110.287 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -154.32 -46.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 109.348 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -65.35 -22.88 66.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLN . . . . . 0.513 ' HG3' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -96.82 28.71 3.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.513 HD23 ' HG3' ' A' ' 23' ' ' GLN . 0.6 OUTLIER -174.83 36.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -169.22 57.37 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.7 tp60 -177.53 -58.77 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 179.927 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -96.14 30.94 2.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.274 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' GLU . . . . . 1.501 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -118.99 -39.01 2.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.39 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 4.8 p-80 -65.33 -38.91 91.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.614 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 22.2 p -75.33 -1.26 22.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.037 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 31' ' ' LYS . . . . . 1.501 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.65 -33.86 11.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.196 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 19.1 mtm180 -87.01 85.83 7.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.554 1.159 . . . . 0.0 110.288 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -87.34 30.82 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.577 1.173 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 13.2 tp -91.36 76.74 5.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.05 -60.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.405 1.065 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' ILE . . . . . 0.49 ' CG2' ' N ' ' A' ' 38' ' ' ILE . 1.3 mt -51.44 163.05 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.118 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ILE . . . . . 0.49 ' N ' ' CG2' ' A' ' 37' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 39.3 mt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 17.0 m . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.344 -179.963 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.1 m80 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.554 -0.536 . . . . 0.0 109.554 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -69.98 -18.03 63.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 68.4 mt -95.91 54.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.8 ptm180 167.24 -30.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.364 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -87.9 -45.43 10.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 110.3 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 64.7 t -80.35 -19.99 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.142 . . . . 0.0 109.329 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 38.6 mt -86.3 -14.05 44.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.214 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 110.243 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.438 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.763 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -117.52 -38.45 3.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.98 -17.56 21.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -65.04 -21.18 66.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 1.161 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.438 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -111.63 33.9 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.763 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.31 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.568 1.167 . . . . 0.0 109.246 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.571 1.17 . . . . 0.0 109.282 -179.967 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mm? . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.505 ' HA ' HD12 ' A' ' 11' ' ' LEU . 26.1 m . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 110.404 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 49.3 m-70 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.613 -0.514 . . . . 0.0 109.613 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 8' ' ' THR . 42.6 mt -77.19 -15.77 59.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 71.8 mt -91.17 46.59 1.32 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 172.08 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 67.4 mt-10 -75.09 -45.76 39.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.078 . . . . 0.0 110.237 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 73.0 t -79.1 -59.58 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.376 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.67 -36.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.2 mmp_? -101.01 -24.93 14.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 110.281 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.79 -29.96 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -85.07 10.45 11.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.429 1.081 . . . . 0.0 110.242 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.83 24.26 9.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.755 ' C ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.36 36.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.428 1.08 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.983 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.2 mt . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.1 m . . . . . 0 C--N 1.326 -0.423 0 O-C-N 124.573 1.17 . . . . 0.0 110.413 -179.963 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 51.7 m-70 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.624 -0.51 . . . . 0.0 109.624 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 63.1 mt -65.33 -15.84 62.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 1.07 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 31.3 mt -107.86 58.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.211 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 169.05 -40.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -68.09 -54.64 16.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.103 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 70.0 t -70.93 -54.88 16.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.194 . . . . 0.0 109.343 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.6 HD22 ' NH2' ' A' ' 20' ' ' ARG . 47.7 mt -42.63 -38.6 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.6 ' NH2' HD22 ' A' ' 16' ' ' LEU . 25.8 mmt85 -99.86 -41.0 7.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.72 -38.84 90.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -64.92 -19.5 65.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -100.45 29.89 4.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.357 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.454 HD23 ' HA ' ' A' ' 24' ' ' LEU . 5.5 mt -167.3 31.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.944 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.251 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.0 m . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.552 -0.536 . . . . 0.0 109.552 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.961 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.36 -14.55 13.28 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.422 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 77.5 mt -95.93 56.7 1.73 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.422 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 1.1 ptp180 164.31 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -82.29 -46.03 14.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.551 1.157 . . . . 0.0 110.212 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 63.0 t -71.49 -59.02 3.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.602 1.189 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.453 ' H ' HD12 ' A' ' 16' ' ' LEU . 3.6 mp -45.03 -35.4 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.392 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.348 179.921 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.28 -0.637 . . . . 0.0 109.28 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -135.19 27.46 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.508 ' N ' HE21 ' A' ' 23' ' ' GLN . . . -172.73 -41.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.419 1.075 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.47 ' CG ' ' O ' ' A' ' 22' ' ' GLU . 25.1 tt0 -74.01 -2.82 25.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 110.283 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.59 HE22 HD23 ' A' ' 24' ' ' LEU . 3.2 pp0? -121.05 34.99 5.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.697 ' O ' HD12 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -174.45 34.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.946 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.472 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.256 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.9 m . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.359 -179.983 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 m80 . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.582 -0.525 . . . . 0.0 109.582 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.442 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 75.3 mt -69.61 -9.7 55.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -87.93 -49.48 7.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.359 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.49 ' N ' HD12 ' A' ' 12' ' ' LEU . 4.3 ptm180 -73.87 -34.27 64.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -69.47 -46.12 67.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.318 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.442 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 62.2 t -71.27 -44.76 72.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 12' ' ' LEU . 8.9 mt -40.87 -43.47 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 110.234 -179.951 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.438 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.299 -0.63 . . . . 0.0 109.299 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.453 ' CA ' ' OE1' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -134.07 32.35 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.585 1.178 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.455 ' N ' ' OE1' ' A' ' 23' ' ' GLN . . . -175.26 -36.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -63.08 -12.36 26.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.43 1.081 . . . . 0.0 110.352 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.459 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -104.53 33.63 3.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.459 HD23 ' O ' ' A' ' 23' ' ' GLN . 0.4 OUTLIER 168.7 42.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 1.073 . . . . 0.0 109.281 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.531 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.983 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.451 -0.396 0 N-CA-C 109.313 -0.625 . . . . 0.0 109.313 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 82.5 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.602 -0.518 . . . . 0.0 109.602 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 52.9 mt -68.21 -17.19 64.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.595 1.185 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 94.7 mt -94.85 46.5 1.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 172.36 -41.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -71.66 -45.86 60.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.291 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 98.0 t -82.16 -49.55 17.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.365 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 11.8 mt -41.22 -41.25 1.8 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 179.914 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.327 -179.967 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.449 ' HA ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -118.43 -9.26 10.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 110.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.89 44.92 1.36 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . 0.417 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 13.1 pt-20 -144.23 -42.22 0.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 110.337 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.482 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.1 OUTLIER -89.99 24.45 2.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.582 1.177 . . . . 0.0 110.347 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.482 HD23 ' O ' ' A' ' 23' ' ' GLN . 77.1 mt -154.2 26.2 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.986 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mt . . . . . 0 N--CA 1.454 -0.235 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.1 p . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.421 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.574 -0.528 . . . . 0.0 109.574 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -64.5 -21.84 66.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.494 ' C ' HD12 ' A' ' 16' ' ' LEU . 69.7 mt -93.72 48.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.341 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 172.33 -35.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.327 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -80.31 -47.28 14.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 52.9 t -78.19 -40.14 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.494 HD12 ' C ' ' A' ' 12' ' ' LEU . 26.3 mt -45.32 -37.89 5.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.742 ' O ' HD23 ' A' ' 24' ' ' LEU . 8.7 mtp180 -100.91 -40.86 7.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 110.353 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.656 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -73.24 -21.53 60.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.6 -20.23 50.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.44 32.94 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.742 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.25 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 18.9 m . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 0.0 110.408 179.995 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 98.9 mt -63.02 -28.29 70.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.088 . . . . 0.0 109.347 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 45.0 mt -66.32 -69.92 0.27 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.178 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.7 ptm180 -53.96 -19.48 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.0 mm-40 -84.84 -58.47 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.502 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -64.95 -49.62 78.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 0.0 109.346 179.927 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.502 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 76.6 mt -45.74 -38.76 7.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.348 179.938 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.24 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.407 ' HG3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -107.36 -18.93 13.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.306 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.407 ' N ' ' HG3' ' A' ' 20' ' ' ARG . . . -84.92 -42.12 15.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -65.22 -21.67 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -97.67 27.73 4.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.455 HD12 ' HA ' ' A' ' 24' ' ' LEU . 11.3 tp -174.81 35.78 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.994 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.273 -0.639 . . . . 0.0 109.273 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.645 ' HA ' HD23 ' A' ' 11' ' ' LEU . 2.6 m . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.417 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.0 t60 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.942 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -115.61 -8.44 12.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.895 ' CD1' HD12 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -95.54 -56.4 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.42 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 3.6 ptm180 -68.01 -33.2 74.16 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.401 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 6.4 mm-40 -72.11 -47.18 53.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 37.8 t -64.94 -51.17 70.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.394 1.059 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.895 HD12 ' CD1' ' A' ' 12' ' ' LEU . 12.7 mt -51.37 -35.06 36.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.304 179.904 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 109.247 -0.649 . . . . 0.0 109.247 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -112.74 -15.29 12.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.804 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -94.76 -25.03 16.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -64.97 -39.27 93.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -105.91 32.03 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.5 tp -179.86 38.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.256 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.804 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.323 -0.544 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.455 179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.2 t60 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.594 -0.521 . . . . 0.0 109.594 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 97.3 mt -68.39 -20.01 64.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.917 HD12 ' N ' ' A' ' 13' ' ' ARG . 3.0 pp -60.01 -52.16 66.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.335 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.917 ' N ' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER -66.55 -39.28 88.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 110.307 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -65.38 -52.87 50.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.489 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -64.68 -48.71 83.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.489 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 13.4 mt -40.08 -42.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 109.368 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 0.0 110.3 179.938 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.412 ' O ' ' CD2' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -102.59 -38.25 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.237 -179.939 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.94 -52.28 57.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.231 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -67.04 -9.24 36.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.23 26.81 8.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 110.331 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.786 ' O ' HD12 ' A' ' 24' ' ' LEU . 4.1 pp -175.5 35.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.402 1.064 . . . . 0.0 109.343 179.985 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.408 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 5.0 m . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.567 ' CE1' ' NH2' ' A' ' 13' ' ' ARG . 2.7 t60 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.547 -0.538 . . . . 0.0 109.547 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.408 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.5 mt -63.67 -16.19 60.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.639 HD12 ' HB3' ' A' ' 13' ' ' ARG . 0.3 OUTLIER -74.42 116.9 15.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.639 ' HB3' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER 89.27 -22.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.411 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.6 OUTLIER -75.71 -57.68 3.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 110.302 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 4.0 t -74.31 -46.44 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.524 HD12 ' H ' ' A' ' 13' ' ' ARG . 17.7 mt -40.57 -42.92 1.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.259 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.453 1.096 . . . . 0.0 110.264 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.454 -0.234 0 N-CA-C 109.251 -0.648 . . . . 0.0 109.251 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.75 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -103.32 -38.54 7.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.234 -179.946 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.87 75.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -66.39 -10.59 45.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -103.39 27.43 7.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 110.305 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.21 36.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.229 179.955 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.298 -0.631 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.744 ' HA ' HD23 ' A' ' 11' ' ' LEU . 47.7 m . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.403 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.463 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 26.3 m-70 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.65 -0.5 . . . . 0.0 109.65 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.91 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -82.99 -8.21 59.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.766 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.1 OUTLIER -91.55 -54.21 3.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.424 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 13.9 ptm180 -66.97 -33.98 76.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.463 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 6.6 mm-40 -71.54 -50.56 30.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 55.9 t -64.97 -48.77 82.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.581 HD12 ' CD1' ' A' ' 12' ' ' LEU . 10.8 mt -41.14 -42.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.268 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 mt-10 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.94 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.451 -0.381 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -119.73 -39.24 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.403 ' HB1' ' HB3' ' A' ' 25' ' ' ALA . . . -86.43 -26.8 24.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -64.92 -32.99 74.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.06 30.23 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.633 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 4.0 tp -179.35 38.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.633 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.909 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.515 ' CD2' ' N ' ' A' ' 7' ' ' LEU . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.448 HG23 HD12 ' A' ' 11' ' ' LEU . 2.0 m . . . . . 0 C--N 1.324 -0.537 0 O-C-N 124.48 1.113 . . . . 0.0 110.408 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 38.2 m-70 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.566 -0.531 . . . . 0.0 109.566 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.448 HD12 HG23 ' A' ' 8' ' ' THR . 67.3 mt -63.69 -13.27 41.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.705 ' O ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -89.84 41.39 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 173.77 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.229 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -69.96 -44.96 68.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 56.1 t -79.7 -59.52 2.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.067 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 29.2 mt -40.46 -34.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.289 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.455 ' HA ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.935 ' O ' HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -138.94 22.51 2.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 0.0 110.265 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -145.89 -46.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.82 -25.33 67.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.455 ' NE2' ' HA ' ' A' ' 19' ' ' ALA . 0.1 OUTLIER -109.14 30.66 6.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.935 HD11 ' O ' ' A' ' 20' ' ' ARG . 1.3 pp 178.38 39.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.634 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.425 0 O-C-N 124.558 1.161 . . . . 0.0 109.188 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.63 ' HA ' HD23 ' A' ' 11' ' ' LEU . 46.2 m . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.468 179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.493 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.579 -0.526 . . . . 0.0 109.579 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.667 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.97 -35.8 5.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.563 1.165 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 74.8 mt -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.3 ttt180 -61.15 -39.09 88.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.331 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.493 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 11.1 mm-40 -63.1 -48.66 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.413 ' O ' ' C ' ' A' ' 16' ' ' LEU . 23.5 t -72.19 -60.42 2.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' VAL . 45.3 mt -39.68 -38.1 0.59 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.439 ' O ' ' NE2' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 10.8 mmm180 -91.45 -35.41 14.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.57 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -69.09 -35.47 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.226 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.0 tt0 -71.68 -18.03 62.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.259 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -93.56 30.7 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.489 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.6 OUTLIER 168.4 42.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.396 1.06 . . . . 0.0 109.304 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.407 ' HA ' HD23 ' A' ' 11' ' ' LEU . 5.6 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.375 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.448 ' NE2' ' NH1' ' A' ' 13' ' ' ARG . 8.2 m80 . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.622 -0.51 . . . . 0.0 109.622 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.77 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -67.76 -31.41 71.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.772 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -62.63 -48.97 77.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.672 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.0 ptp180 -72.62 -34.27 67.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 0.5 OUTLIER -67.07 -53.88 26.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.595 1.185 . . . . 0.0 110.256 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 2.9 t -64.78 -42.8 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 12' ' ' LEU . 9.5 mt -44.0 -42.38 5.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.301 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . 0.5 ' O ' ' CG ' ' A' ' 23' ' ' GLN . . . . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -111.44 7.96 21.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.351 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.58 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -159.96 -44.67 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.392 179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -64.71 -19.08 65.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.346 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.5 ' CG ' ' O ' ' A' ' 19' ' ' ALA . 1.8 pp0? -117.06 26.92 9.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.4 tp -178.47 40.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.115 . . . . 0.0 109.371 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.1 mp . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.839 ' HA ' HD23 ' A' ' 11' ' ' LEU . 93.7 m . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.423 179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.366 0 N-CA-C 109.616 -0.512 . . . . 0.0 109.616 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.839 HD23 ' HA ' ' A' ' 8' ' ' THR . 0.3 OUTLIER -113.42 -35.21 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -60.41 -89.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.0 ptp180 -42.87 -30.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 110.338 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -68.42 -56.06 9.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.607 1.192 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.06 -49.53 55.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.1 mt -46.18 -34.76 4.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.364 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.563 1.165 . . . . 0.0 110.262 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.67 ' O ' HD23 ' A' ' 24' ' ' LEU . 4.2 mmt180 -119.11 -39.77 2.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.56 -42.13 92.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.23 -18.1 65.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.247 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -95.9 27.36 3.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.14 36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.616 1.198 . . . . 0.0 109.326 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 68.2 mt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.657 ' HA ' HD23 ' A' ' 11' ' ' LEU . 1.2 m . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.391 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.1 m80 . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.576 -0.527 . . . . 0.0 109.576 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.914 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -77.44 -11.46 59.85 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.481 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 72.7 mt -103.0 53.65 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.35 179.918 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.4 ptm180 172.23 -37.68 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -67.42 -53.63 27.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.331 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 53.8 t -70.23 -57.9 6.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . 0.481 ' CD1' ' HA ' ' A' ' 12' ' ' LEU . 3.5 mp -43.84 -29.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.302 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.341 -0.615 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.5 mtt180 -118.8 -38.35 3.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.161 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -76.55 -30.61 57.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -72.02 -32.37 67.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.455 1.097 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.59 33.73 1.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 110.299 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.604 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 28.6 tp -174.44 38.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.604 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.147 . . . . 0.0 109.361 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.51 ' HA ' HD23 ' A' ' 11' ' ' LEU . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.376 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . 0.401 ' O ' ' OE2' ' A' ' 14' ' ' GLU . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.776 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -114.29 -35.78 4.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 96.0 mt -60.31 -55.75 29.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 -61.98 -37.35 84.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.401 ' OE2' ' O ' ' A' ' 10' ' ' HIS . 22.7 mt-10 -68.13 -53.84 22.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.1 . . . . 0.0 110.292 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 3.2 t -64.84 -45.95 93.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.315 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 15.1 mt -41.7 -41.74 2.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.26 179.981 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.27 -0.641 . . . . 0.0 109.27 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.449 ' O ' HD21 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -121.5 17.84 11.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 110.355 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.78 -45.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -64.32 -11.38 31.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.418 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 2.1 pp0? -111.8 34.12 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.293 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.584 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -174.95 36.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.584 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mm? . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.656 ' HA ' HD23 ' A' ' 11' ' ' LEU . 28.7 m . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 109.674 -0.491 . . . . 0.0 109.674 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -105.11 -7.49 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.707 ' O ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -95.5 38.69 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 -174.34 -39.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 110.238 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.86 -51.54 57.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 97.1 t -76.45 -50.16 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 14.7 mt -47.98 -30.37 4.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.225 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -112.82 -25.72 8.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . 0.468 ' O ' ' HB2' ' A' ' 25' ' ' ALA . . . -76.46 -39.14 54.18 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -65.11 -35.4 81.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.249 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.444 ' O ' ' NE2' ' A' ' 23' ' ' GLN . 1.7 pp0? -91.27 30.6 1.24 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tp -174.63 35.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' A' ' 21' ' ' ALA . . . . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 3.7 mt . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.201 -0.666 . . . . 0.0 109.201 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' THR . . . . . 0.472 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 4.3 m . . . . . 0 C--N 1.324 -0.538 0 O-C-N 124.595 1.185 . . . . 0.0 110.329 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 109.648 -0.501 . . . . 0.0 109.648 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.472 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.2 mt -64.85 -13.96 57.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.2 OUTLIER -72.1 115.94 11.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ARG . . . . . 0.57 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER 89.24 -23.08 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.334 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.9 OUTLIER -77.12 -57.32 3.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 75.2 t -72.8 -48.2 46.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 6.0 mt -49.22 -29.33 5.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.241 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' ARG . . . . . 0.471 ' C ' HD21 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -134.89 24.25 3.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 110.287 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -154.32 -46.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 109.348 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -65.35 -22.88 66.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLN . . . . . 0.513 ' HG3' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -96.82 28.71 3.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . 0.513 HD23 ' HG3' ' A' ' 23' ' ' GLN . 0.6 OUTLIER -174.83 36.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.932 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo . . . . . 0 N--CA 1.452 -0.918 0 N-CA-C 111.058 -0.401 . . . . 0.0 111.058 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.718 ' HB2' HD11 ' A' ' 5' ' ' LEU . 18.2 Cg_endo -75.04 167.76 26.31 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.543 1.812 . . . . 0.0 111.006 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.509 ' O ' HD23 ' A' ' 5' ' ' LEU . 2.9 mp -139.79 146.62 24.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 109.256 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 63.67 54.29 1.88 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.559 1.162 . . . . 0.0 110.038 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.718 HD11 ' HB2' ' A' ' 2' ' ' PRO . 1.4 pp -178.29 57.57 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.552 1.158 . . . . 0.0 109.346 -179.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 14.8 t0 -164.74 -51.88 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.103 . . . . 0.0 109.311 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 39.3 mt -110.54 36.31 3.14 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.496 1.122 . . . . 0.0 109.33 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 17.0 m -94.71 -49.43 5.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.501 1.126 . . . . 0.0 110.344 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.923 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 3.1 m80 -63.07 -26.49 68.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.554 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 30.1 mt -69.98 -18.03 63.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.923 HD12 ' CG ' ' A' ' 9' ' ' DPN . 68.4 mt -95.91 54.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 109.277 -179.944 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.8 ptm180 167.24 -30.93 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.364 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 4.6 mm-40 -87.9 -45.43 10.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.102 . . . . 0.0 110.3 179.948 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 64.7 t -80.35 -19.99 11.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.526 1.142 . . . . 0.0 109.329 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 38.6 mt -86.3 -14.05 44.8 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.214 -179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -84.61 -30.76 24.71 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.533 1.146 . . . . 0.0 110.243 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.523 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.523 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 73.22 5.33 5.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 0.0 109.362 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.763 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.5 OUTLIER -117.52 -38.45 3.31 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 179.949 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.98 -17.56 21.84 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 109.233 -179.915 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 25.9 tt0 -65.04 -21.18 66.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.558 1.161 . . . . 0.0 110.293 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.438 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -111.63 33.9 4.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.763 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.31 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.568 1.167 . . . . 0.0 109.246 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.23 47.0 0.83 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.571 1.17 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -179.74 -61.82 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.449 1.093 . . . . 0.0 110.309 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -76.27 -34.84 59.14 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.455 1.097 . . . . 0.0 110.282 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.484 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 3.7 tm-20 -56.97 -28.61 62.47 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 0.0 110.241 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 36.0 m80 -68.06 -33.16 74.04 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 109.656 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 2.0 p -75.43 -1.25 23.13 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.428 1.08 . . . . 0.0 110.002 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.484 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.59 -34.24 10.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.965 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.27 -57.13 11.61 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 0.0 110.285 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 4.1 mttt 65.4 54.67 1.13 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.522 1.139 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.455 ' HA ' HD22 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -85.49 -58.97 2.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.083 . . . . 0.0 109.278 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -104.4 -63.08 1.24 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 110.26 -179.937 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.492 ' HA ' HD13 ' A' ' 37' ' ' ILE . 5.9 mm 61.23 155.6 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 15.8 mm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.102 . . . . 0.0 109.334 179.956 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.454 -0.831 0 N-CA-C 111.013 -0.418 . . . . 0.0 111.013 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.88 -179.98 5.48 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.469 1.773 . . . . 0.0 111.023 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 34.2 mt -99.27 80.18 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.486 1.116 . . . . 0.0 109.313 179.894 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 13.6 m -93.12 32.56 1.29 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 109.985 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 pp -109.95 -15.9 13.96 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.564 1.165 . . . . 0.0 109.324 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 9.6 t0 -127.46 -52.18 1.38 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.473 1.108 . . . . 0.0 109.316 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.2 mm? -75.65 60.71 1.28 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.505 1.128 . . . . 0.0 109.34 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.505 ' HA ' HD12 ' A' ' 11' ' ' LEU . 26.1 m -135.01 -47.82 0.73 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.54 1.15 . . . . 0.0 110.404 179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.579 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 49.3 m-70 -74.08 -16.35 61.03 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.508 1.13 . . . . 0.0 109.613 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.505 HD12 ' HA ' ' A' ' 8' ' ' THR . 42.6 mt -77.19 -15.77 59.36 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.156 . . . . 0.0 109.293 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.579 HD12 ' CG ' ' A' ' 9' ' ' DPN . 71.8 mt -91.17 46.59 1.32 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.528 1.142 . . . . 0.0 109.307 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.6 ptm180 172.08 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 0.0 110.285 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 67.4 mt-10 -75.09 -45.76 39.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.426 1.078 . . . . 0.0 110.237 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 73.0 t -79.1 -59.58 2.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.52 1.137 . . . . 0.0 109.376 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 10.1 mt -40.67 -36.49 0.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 0.0 109.306 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -38.95 -50.74 1.77 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.686 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.686 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.47 -5.69 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.312 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 3.2 mmp_? -101.01 -24.93 14.23 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.451 1.094 . . . . 0.0 110.281 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -94.79 -29.96 14.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.116 . . . . 0.0 109.297 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 31.2 tt0 -85.07 10.45 11.99 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.429 1.081 . . . . 0.0 110.242 -179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.83 24.26 9.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 110.293 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.755 ' C ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -176.36 36.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.428 1.08 . . . . 0.0 109.325 179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -128.44 26.42 5.67 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.262 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.446 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -162.17 -48.26 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.502 1.127 . . . . 0.0 110.367 179.955 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -92.97 25.45 3.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.138 . . . . 0.0 110.313 179.934 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.364 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -117.84 -37.25 3.46 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.125 . . . . 0.0 110.261 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.446 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 7.8 p-80 -67.1 -33.54 75.7 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 109.594 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.33 -1.26 22.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.441 1.088 . . . . 0.0 109.997 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.364 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.46 -33.61 10.61 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.539 1.15 . . . . 0.0 109.277 -179.955 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -50.79 -32.22 19.29 Favored 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.593 1.183 . . . . 0.0 110.318 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.9 mttm -62.61 -50.57 70.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.297 179.939 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 4.7 tp -45.12 -60.5 2.07 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.1 tt0 -110.33 -57.3 2.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.239 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.2 mp -48.77 155.26 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.454 1.096 . . . . 0.0 109.288 -179.952 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.5 pt . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.478 1.111 . . . . 0.0 109.306 179.998 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.891 0 N-CA-C 111.018 -0.416 . . . . 0.0 111.018 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.41 ' O ' ' C ' ' A' ' 3' ' ' ILE . 18.4 Cg_endo -75.05 143.62 29.11 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.448 1.762 . . . . 0.0 110.988 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.665 ' O ' HG22 ' A' ' 3' ' ' ILE . 1.2 mp 39.62 88.37 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 18.6 m -145.83 35.25 1.03 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.016 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -153.55 48.64 0.67 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.487 1.117 . . . . 0.0 109.287 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -164.63 -47.68 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.49 1.119 . . . . 0.0 109.301 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 28.2 mt -103.04 42.93 1.11 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 0.0 109.34 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 3.1 m -94.16 -45.8 7.38 Favored 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.573 1.17 . . . . 0.0 110.413 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.452 ' CB ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 51.7 m-70 -64.2 -26.97 68.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 0.0 109.624 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 63.1 mt -65.33 -15.84 62.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.412 1.07 . . . . 0.0 109.328 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.452 HD12 ' CB ' ' A' ' 9' ' ' DPN . 31.3 mt -107.86 58.14 0.62 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.211 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 10.4 ptp180 169.05 -40.92 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.514 1.134 . . . . 0.0 110.276 179.938 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -68.09 -54.64 16.7 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.464 1.103 . . . . 0.0 110.289 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.412 ' O ' ' N ' ' A' ' 18' ' ' NLE . 70.0 t -70.93 -54.88 16.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.611 1.194 . . . . 0.0 109.343 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.6 HD22 ' NH2' ' A' ' 20' ' ' ARG . 47.7 mt -42.63 -38.6 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.545 1.153 . . . . 0.0 109.246 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -45.05 -39.86 6.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.466 1.104 . . . . 0.0 110.285 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.692 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.692 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.69 -6.02 1.14 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.585 1.178 . . . . 0.0 109.282 -179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.6 ' NH2' HD22 ' A' ' 16' ' ' LEU . 25.8 mmt85 -99.86 -41.0 7.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.267 -179.939 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.72 -38.84 90.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.438 1.086 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -64.92 -19.5 65.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -100.45 29.89 4.18 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 110.357 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.508 HD22 ' HG2' ' A' ' 28' ' ' GLU . 5.5 mt -167.3 31.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.109 . . . . 0.0 109.276 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -144.97 52.21 1.22 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.303 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.429 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER -173.37 -48.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.515 1.135 . . . . 0.0 110.294 179.926 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 5.5 tm0? -100.1 23.08 10.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.471 1.107 . . . . 0.0 110.334 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.462 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -113.03 -28.95 7.5 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.537 1.148 . . . . 0.0 110.321 180.0 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.429 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 9.8 p-80 -70.5 -38.63 74.35 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 0.0 109.585 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 90.0 p -75.33 -1.31 23.11 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.533 1.146 . . . . 0.0 110.009 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.462 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -92.61 -35.79 13.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.46 1.1 . . . . 0.0 109.341 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -80.94 52.61 1.79 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.478 1.111 . . . . 0.0 110.261 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 71.5 tttt -62.05 -39.74 93.41 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.545 1.153 . . . . 0.0 109.342 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 6.9 tt -53.67 -73.42 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.344 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -89.69 -146.3 0.17 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.334 179.922 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.475 ' HA ' HD12 ' A' ' 37' ' ' ILE . 5.3 tp -171.46 161.78 0.44 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.247 -179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.565 1.166 . . . . 0.0 109.329 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.452 -0.951 0 N-CA-C 110.987 -0.428 . . . . 0.0 110.987 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 139.46 24.11 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.472 1.775 . . . . 0.0 111.009 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.9 mp -126.67 84.61 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 89.8 p -94.93 35.46 1.26 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.14 . . . . 0.0 109.989 179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 mt -115.39 -44.41 2.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.472 1.107 . . . . 0.0 109.296 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -101.37 -62.11 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.225 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 68.56 9.34 7.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.515 1.135 . . . . 0.0 109.236 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 14.0 m -95.11 -48.9 5.75 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 0.0 110.34 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -96.22 11.74 33.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 0.0 109.552 -179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.961 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.36 -14.55 13.28 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.422 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 77.5 mt -95.93 56.7 1.73 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 109.302 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.422 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 1.1 ptp180 164.31 -29.13 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.432 1.083 . . . . 0.0 110.301 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 8.8 mm-40 -82.29 -46.03 14.19 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.551 1.157 . . . . 0.0 110.212 -179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 63.0 t -71.49 -59.02 3.85 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.538 0 O-C-N 124.602 1.189 . . . . 0.0 109.341 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.453 ' H ' HD12 ' A' ' 16' ' ' LEU . 3.6 mp -45.03 -35.4 2.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.472 1.107 . . . . 0.0 109.392 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -43.38 -57.66 2.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 0.0 110.348 179.921 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.692 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.692 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.44 -5.63 1.18 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.443 1.09 . . . . 0.0 109.28 179.972 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 11.9 mmm180 -135.19 27.46 3.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.508 ' N ' HE21 ' A' ' 23' ' ' GLN . . . -172.73 -41.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.419 1.075 . . . . 0.0 109.274 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.47 ' CG ' ' O ' ' A' ' 22' ' ' GLU . 25.1 tt0 -74.01 -2.82 25.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.437 1.086 . . . . 0.0 110.283 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.59 HE22 HD23 ' A' ' 24' ' ' LEU . 3.2 pp0? -121.05 34.99 5.02 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.454 1.096 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.697 ' O ' HD12 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -174.45 34.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.518 1.136 . . . . 0.0 109.278 -179.942 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -161.86 28.91 0.12 Allowed 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.447 1.092 . . . . 0.0 109.34 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -126.96 -52.53 1.43 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 -179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -71.1 -36.44 72.18 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 0.0 110.261 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.381 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -79.49 -28.81 41.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 0.0 110.32 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 14.5 m80 -71.77 -40.97 68.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 0.0 109.591 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 28.4 t -75.22 -1.36 22.99 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.414 1.071 . . . . 0.0 110.026 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.381 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -89.19 -36.46 15.64 Favored 'General case' 0 C--N 1.326 -0.419 0 O-C-N 124.488 1.117 . . . . 0.0 109.334 -179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -81.95 -33.29 30.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.115 . . . . 0.0 110.231 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 17.6 mtpt 46.76 52.22 11.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 109.34 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -79.98 -63.08 1.49 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.52 1.137 . . . . 0.0 109.257 -179.935 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.2 tt0 -72.74 -146.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.395 1.06 . . . . 0.0 110.296 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -47.68 145.48 0.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.577 1.173 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 88.9 mt . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.335 -179.968 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.451 -0.979 0 N-CA-C 110.994 -0.425 . . . . 0.0 110.994 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.18 25.36 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.537 1.809 . . . . 0.0 110.976 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 3.3 tt -93.97 174.21 0.84 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.386 1.054 . . . . 0.0 109.253 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.414 ' O ' HD23 ' A' ' 5' ' ' LEU . 2.2 m -145.03 62.52 1.3 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.576 1.173 . . . . 0.0 110.001 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.414 HD23 ' O ' ' A' ' 4' ' ' SER . 42.1 mt -146.53 -51.36 0.22 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.494 1.121 . . . . 0.0 109.296 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -91.32 -48.31 6.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.472 ' N ' ' CD2' ' A' ' 7' ' ' LEU . 0.7 OUTLIER -89.08 44.62 1.22 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.262 -179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 2.9 m -94.93 -41.36 9.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.13 . . . . 0.0 110.359 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 7.6 m80 -73.34 -20.98 60.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.529 1.143 . . . . 0.0 109.582 -179.953 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.442 ' O ' ' CG2' ' A' ' 15' ' ' VAL . 75.3 mt -69.61 -9.7 55.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.135 . . . . 0.0 109.313 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 16' ' ' LEU . 0.2 OUTLIER -87.93 -49.48 7.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.471 1.107 . . . . 0.0 109.359 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.49 ' N ' HD12 ' A' ' 12' ' ' LEU . 4.3 ptm180 -73.87 -34.27 64.39 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.464 1.102 . . . . 0.0 110.319 179.926 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 49.9 mt-10 -69.47 -46.12 67.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.318 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.442 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 62.2 t -71.27 -44.76 72.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 109.341 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.814 HD12 HD12 ' A' ' 12' ' ' LEU . 8.9 mt -40.87 -43.47 2.06 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.091 . . . . 0.0 109.293 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 30.0 mt-10 -46.13 -45.89 16.81 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.504 1.128 . . . . 0.0 110.234 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.71 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.71 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 84.82 -9.79 0.86 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.524 1.14 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.453 ' CA ' ' OE1' ' A' ' 23' ' ' GLN . 0.0 OUTLIER -134.07 32.35 3.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.585 1.178 . . . . 0.0 110.329 179.958 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.455 ' N ' ' OE1' ' A' ' 23' ' ' GLN . . . -175.26 -36.35 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.7 pt-20 -63.08 -12.36 26.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.43 1.081 . . . . 0.0 110.352 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.459 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -104.53 33.63 3.46 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 110.313 179.978 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.459 HD23 ' O ' ' A' ' 23' ' ' GLN . 0.4 OUTLIER 168.7 42.62 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 1.073 . . . . 0.0 109.281 179.972 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -178.16 37.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.497 1.123 . . . . 0.0 109.342 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -141.08 -56.2 0.49 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.236 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -55.92 -47.54 77.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.491 1.12 . . . . 0.0 110.286 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.395 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.5 OUTLIER -63.35 -25.35 68.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.485 1.116 . . . . 0.0 110.298 -179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 2.5 m80 -89.46 16.24 7.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 109.555 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 44.0 t -165.08 34.61 0.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 110.028 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.395 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -113.29 -42.7 3.46 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.469 1.106 . . . . 0.0 109.256 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -74.49 68.9 1.63 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 110.295 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.9 mtmt -173.02 58.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 109.374 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.1 mp -70.84 -65.71 0.7 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.3 tm-20 -108.31 -58.19 2.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.322 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 mp 63.14 155.4 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.343 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.8 mp . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.492 1.12 . . . . 0.0 109.314 179.928 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.452 -0.919 0 N-CA-C 111.009 -0.419 . . . . 0.0 111.009 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.409 ' O ' ' O ' ' A' ' 3' ' ' ILE . 18.2 Cg_endo -75.05 160.39 40.04 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.5 1.79 . . . . 0.0 111.006 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.755 HG23 ' N ' ' A' ' 4' ' ' SER . 0.4 OUTLIER 43.12 -165.1 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.336 -179.968 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.755 ' N ' HG23 ' A' ' 3' ' ' ILE . 0.2 OUTLIER 42.62 46.99 4.45 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.0 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.628 HD12 ' HB2' ' A' ' 6' ' ' ASP . 4.3 pp -113.03 -36.96 4.93 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.628 ' HB2' HD12 ' A' ' 5' ' ' LEU . 21.0 t0 -127.69 -45.62 1.46 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.525 1.141 . . . . 0.0 109.26 -179.965 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -76.2 58.18 1.22 Allowed 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.46 1.1 . . . . 0.0 109.313 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 82.5 m -137.0 -48.04 0.6 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 0.0 110.378 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.598 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.39 -23.84 62.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.518 1.137 . . . . 0.0 109.602 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 52.9 mt -68.21 -17.19 64.25 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.595 1.185 . . . . 0.0 109.314 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.598 HD12 ' CG ' ' A' ' 9' ' ' DPN . 94.7 mt -94.85 46.5 1.13 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.55 1.156 . . . . 0.0 109.268 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 4.1 ttm180 172.36 -41.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 -179.925 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -71.66 -45.86 60.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.564 1.165 . . . . 0.0 110.291 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 98.0 t -82.16 -49.55 17.23 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.505 1.128 . . . . 0.0 109.365 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 11.8 mt -41.22 -41.25 1.8 Allowed 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.528 1.143 . . . . 0.0 109.271 179.914 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 14.3 mt-10 -47.06 -49.77 20.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.327 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.708 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.708 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 87.05 -15.53 0.42 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 -179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.1 mmt180 -118.43 -9.26 10.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.477 1.111 . . . . 0.0 110.325 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.89 44.92 1.36 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.461 1.101 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.417 ' CG ' ' N ' ' A' ' 23' ' ' GLN . 13.1 pt-20 -144.23 -42.22 0.26 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.502 1.126 . . . . 0.0 110.337 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.482 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.1 OUTLIER -89.99 24.45 2.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.582 1.177 . . . . 0.0 110.347 179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.482 HD23 ' O ' ' A' ' 23' ' ' GLN . 77.1 mt -154.2 26.2 0.47 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 109.287 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -128.2 51.98 1.93 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.124 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 177.87 -60.0 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.484 1.115 . . . . 0.0 110.327 -179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -75.08 -40.8 59.83 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.408 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 1.5 tp10 -50.01 -28.6 7.19 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 110.329 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 20.8 m80 -69.2 -41.89 76.5 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.472 1.108 . . . . 0.0 109.576 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 30.4 t -75.29 -1.24 22.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 110.013 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.408 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.2 OUTLIER -91.56 -37.89 12.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.346 179.95 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 30.7 mtt180 -73.27 64.98 0.82 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.435 1.084 . . . . 0.0 110.288 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 7.1 mtmt -62.66 -58.4 7.63 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.7 mp 64.53 77.52 0.31 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.491 1.119 . . . . 0.0 109.294 -179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -96.23 -59.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.51 1.131 . . . . 0.0 110.317 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.476 ' HA ' HD13 ' A' ' 37' ' ' ILE . 6.0 mm -151.32 155.36 7.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.501 1.126 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 82.2 mt . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.569 1.168 . . . . 0.0 109.25 -179.955 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.94 0 N-CA-C 111.064 -0.398 . . . . 0.0 111.064 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 134.92 18.34 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.464 1.771 . . . . 0.0 110.999 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.443 ' O ' HG22 ' A' ' 3' ' ' ILE . 3.4 mp -103.39 71.57 0.36 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.438 0 O-C-N 124.435 1.084 . . . . 0.0 109.25 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.07 78.97 0.12 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 110.003 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -172.45 52.09 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.57 1.169 . . . . 0.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -162.85 -51.75 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.555 1.16 . . . . 0.0 109.337 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mt -75.39 -26.69 58.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.276 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 1.1 p -64.82 -61.13 2.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 110.421 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.613 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 6.8 m-70 -61.7 -28.08 69.15 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.524 1.14 . . . . 0.0 109.574 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 56.0 mt -64.5 -21.84 66.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 109.334 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.613 HD12 ' CG ' ' A' ' 9' ' ' DPN . 69.7 mt -93.72 48.78 1.3 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.341 179.937 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.8 ptm180 172.33 -35.1 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.115 . . . . 0.0 110.327 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 7.5 mt-10 -80.31 -47.28 14.75 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.123 . . . . 0.0 110.305 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 52.9 t -78.19 -40.14 25.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.52 1.137 . . . . 0.0 109.321 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.494 HD12 ' C ' ' A' ' 12' ' ' LEU . 26.3 mt -45.32 -37.89 5.25 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 109.346 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -43.94 -51.13 7.85 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.519 1.137 . . . . 0.0 110.289 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.668 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.668 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.39 -5.52 1.2 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.491 1.12 . . . . 0.0 109.283 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.742 ' O ' HD23 ' A' ' 24' ' ' LEU . 8.7 mtp180 -100.91 -40.86 7.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 110.353 179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.656 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -73.24 -21.53 60.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.512 1.133 . . . . 0.0 109.323 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.0 tt0 -78.6 -20.23 50.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.515 1.134 . . . . 0.0 110.298 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -108.44 32.94 4.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 110.318 179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.742 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -177.25 36.88 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.3 179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.656 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . -174.04 35.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.479 1.112 . . . . 0.0 109.319 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -156.94 -50.71 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.231 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -73.04 -31.66 64.57 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.525 1.141 . . . . 0.0 110.253 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.407 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -56.94 -27.36 60.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 0.0 110.265 -179.942 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 69.8 m80 -70.78 -42.03 70.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.14 . . . . 0.0 109.619 -179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 39.7 t -75.19 -2.07 26.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 109.984 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.407 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -88.49 -33.43 17.8 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 42.2 mtt85 -97.47 88.84 4.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.46 1.1 . . . . 0.0 110.271 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER 67.2 73.44 0.34 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.529 1.143 . . . . 0.0 109.299 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.478 ' C ' HD23 ' A' ' 34' ' ' LEU . 8.0 tt -56.09 -67.25 0.31 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.11 . . . . 0.0 109.314 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . 0.666 ' HE2' ' O ' ' A' ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.05 -49.62 10.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 110.245 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.446 ' HA ' HD13 ' A' ' 37' ' ' ILE . 8.7 mm 65.42 153.31 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.419 1.074 . . . . 0.0 109.357 -179.924 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 3.0 mp . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.469 1.106 . . . . 0.0 109.334 179.973 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.862 0 N-CA-C 110.995 -0.425 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 162.82 36.55 Favored 'Trans proline' 0 C--N 1.361 1.203 0 O-C-N 124.491 1.785 . . . . 0.0 111.002 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 4.9 mp -137.45 132.89 45.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.133 . . . . 0.0 109.312 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.436 ' HA ' HD21 ' A' ' 7' ' ' LEU . 0.4 OUTLIER 64.26 67.19 0.59 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.546 1.154 . . . . 0.0 110.032 -179.944 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.453 HD23 ' H ' ' A' ' 6' ' ' ASP . 1.2 pt? -128.4 -45.67 1.35 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.309 179.944 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.453 ' H ' HD23 ' A' ' 5' ' ' LEU . 1.2 t0 -106.76 -63.08 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.253 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.436 HD21 ' HA ' ' A' ' 4' ' ' SER . 0.3 OUTLIER 67.6 10.13 7.55 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.13 . . . . 0.0 109.308 -179.964 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 18.9 m -95.08 -41.5 9.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.12 . . . . 0.0 110.408 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -79.96 -18.03 51.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.512 1.132 . . . . 0.0 109.628 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 98.9 mt -63.02 -28.29 70.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.442 1.088 . . . . 0.0 109.347 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 45.0 mt -66.32 -69.92 0.27 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.584 1.178 . . . . 0.0 109.33 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 13.7 ptm180 -53.96 -19.48 4.71 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.331 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 14.0 mm-40 -84.84 -58.47 2.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 0.0 110.317 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.502 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.4 OUTLIER -64.95 -49.62 78.87 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.594 1.184 . . . . 0.0 109.346 179.927 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.502 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 76.6 mt -45.74 -38.76 7.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.335 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -53.0 -38.67 62.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 0.0 110.348 179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.671 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.671 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.65 -6.14 1.14 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 109.314 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.407 ' HG3' ' N ' ' A' ' 21' ' ' ALA . 0.0 OUTLIER -107.36 -18.93 13.74 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.45 1.094 . . . . 0.0 110.306 179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.407 ' N ' ' HG3' ' A' ' 20' ' ' ARG . . . -84.92 -42.12 15.28 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.352 -179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 4.2 tt0 -65.22 -21.67 66.78 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.572 1.17 . . . . 0.0 110.318 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -97.67 27.73 4.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.527 1.142 . . . . 0.0 110.282 179.94 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.455 HD12 ' HA ' ' A' ' 24' ' ' LEU . 11.3 tp -174.81 35.78 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.483 1.114 . . . . 0.0 109.307 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -157.52 58.8 0.5 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.542 1.151 . . . . 0.0 109.32 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.603 ' HA ' ' CE1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER 174.24 -34.23 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 110.272 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -97.8 -1.66 42.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.522 1.139 . . . . 0.0 110.254 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.534 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -112.94 -20.68 11.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.158 . . . . 0.0 110.292 -179.985 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.603 ' CE1' ' HA ' ' A' ' 26' ' ' GLN . 0.8 OUTLIER -86.11 13.18 8.17 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.536 1.147 . . . . 0.0 109.667 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -164.51 30.55 0.07 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.521 1.138 . . . . 0.0 109.945 -179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.534 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -100.56 -30.51 11.75 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.336 179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -48.32 -32.66 7.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 0.0 110.275 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 9.2 pttt -87.34 30.66 0.77 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 0.0 109.269 -179.948 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.444 ' N ' ' O ' ' A' ' 31' ' ' LYS . 1.6 tt -72.96 115.86 12.76 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.255 -179.934 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -109.0 -63.82 1.31 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 1.125 . . . . 0.0 110.301 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.3 mp -62.66 154.51 5.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 109.328 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . 0.45 HD12 ' C ' ' A' ' 38' ' ' ILE . 2.7 pp . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.523 1.139 . . . . 0.0 109.289 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.869 0 N-CA-C 111.004 -0.422 . . . . 0.0 111.004 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.726 ' HG2' HD21 ' A' ' 5' ' ' LEU . 18.1 Cg_endo -75.03 159.28 41.43 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.528 1.804 . . . . 0.0 111.049 -180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.709 HG23 ' O ' ' A' ' 3' ' ' ILE . 5.8 tp -137.8 55.25 0.27 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 0.0 109.343 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -172.71 62.52 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 110.034 -179.898 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.726 HD21 ' HG2' ' A' ' 2' ' ' PRO . 0.6 OUTLIER -170.37 54.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.961 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -165.27 -42.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.509 1.131 . . . . 0.0 109.236 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.63 -49.21 0.56 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 0.0 109.273 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.645 ' HA ' HD23 ' A' ' 11' ' ' LEU . 2.6 m -65.27 -51.22 62.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 0.0 110.417 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.0 t60 -100.91 9.65 42.05 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.482 1.114 . . . . 0.0 109.609 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.942 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -115.61 -8.44 12.1 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.325 179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.895 ' CD1' HD12 ' A' ' 16' ' ' LEU . 0.0 OUTLIER -95.54 -56.4 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.42 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 3.6 ptm180 -68.01 -33.2 74.16 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 1.108 . . . . 0.0 110.269 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.401 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 6.4 mm-40 -72.11 -47.18 53.09 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.5 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 37.8 t -64.94 -51.17 70.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.394 1.059 . . . . 0.0 109.237 -179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.895 HD12 ' CD1' ' A' ' 12' ' ' LEU . 12.7 mt -51.37 -35.06 36.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 109.353 -179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -49.19 -44.43 43.03 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.452 1.095 . . . . 0.0 110.304 179.904 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.686 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.686 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.51 -5.76 1.17 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.571 1.169 . . . . 0.0 109.247 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 5.0 mtt180 -112.74 -15.29 12.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.804 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -94.76 -25.03 16.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.314 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.7 pt-20 -64.97 -39.27 93.23 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 0.0 110.318 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -105.91 32.03 4.66 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.5 tp -179.86 38.7 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.467 1.104 . . . . 0.0 109.256 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.804 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . -178.78 57.83 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.537 1.148 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.552 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 3.0 mm-40 -171.3 -42.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.549 1.155 . . . . 0.0 110.269 -179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 9.7 tp60 -107.56 -2.71 20.06 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.409 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -85.39 -27.89 25.52 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.504 1.128 . . . . 0.0 110.305 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.552 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 6.7 p-80 -70.72 -41.87 71.31 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 0.0 109.527 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -75.45 -1.29 23.37 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.492 1.12 . . . . 0.0 109.992 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.409 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.3 OUTLIER -89.51 -38.03 14.31 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.444 1.09 . . . . 0.0 109.31 179.963 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 ptp180 -92.61 -30.75 15.46 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER 57.16 57.06 4.76 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 0.0 109.334 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 44.8 tp -83.43 -60.55 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.549 1.156 . . . . 0.0 109.31 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -101.29 -62.0 1.3 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.576 1.172 . . . . 0.0 110.265 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 3.0 tt -62.66 158.09 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.417 1.073 . . . . 0.0 109.29 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.9 pt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.458 1.099 . . . . 0.0 109.336 179.954 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.954 0 N-CA-C 111.047 -0.405 . . . . 0.0 111.047 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -176.22 2.75 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.44 1.758 . . . . 0.0 111.052 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.695 ' O ' HG22 ' A' ' 3' ' ' ILE . 3.4 mp -142.45 68.37 0.17 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.57 1.169 . . . . 0.0 109.281 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 23.3 m -169.3 51.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 109.947 179.943 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 3.3 pp -117.39 -41.85 2.94 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.452 1.095 . . . . 0.0 109.237 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 4.1 t0 -98.79 -58.87 1.85 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.14 . . . . 0.0 109.288 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 76.31 -1.06 2.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.485 1.115 . . . . 0.0 109.335 -179.935 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -96.21 -55.01 3.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.437 1.086 . . . . 0.0 110.455 179.925 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.536 ' O ' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 2.2 t60 -83.47 -15.67 48.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 0.0 109.594 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 97.3 mt -68.39 -20.01 64.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.15 . . . . 0.0 109.299 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.917 HD12 ' N ' ' A' ' 13' ' ' ARG . 3.0 pp -60.01 -52.16 66.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.146 . . . . 0.0 109.335 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.917 ' N ' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER -66.55 -39.28 88.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 110.307 179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -65.38 -52.87 50.61 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.489 ' CG1' ' N ' ' A' ' 16' ' ' LEU . 0.3 OUTLIER -64.68 -48.71 83.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 0.0 109.256 -179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.489 ' N ' ' CG1' ' A' ' 15' ' ' VAL . 13.4 mt -40.08 -42.28 1.39 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 109.368 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 23.0 mt-10 -38.75 -57.19 1.24 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.429 1.081 . . . . 0.0 110.3 179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.694 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.694 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.75 -6.22 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.461 1.101 . . . . 0.0 109.271 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.412 ' O ' ' CD2' ' A' ' 24' ' ' LEU . 0.0 OUTLIER -102.59 -38.25 7.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 1.082 . . . . 0.0 110.237 -179.939 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -64.94 -52.28 57.25 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.539 1.149 . . . . 0.0 109.231 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -67.04 -9.24 36.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.299 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.23 26.81 8.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.429 1.08 . . . . 0.0 110.331 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.786 ' O ' HD12 ' A' ' 24' ' ' LEU . 4.1 pp -175.5 35.95 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -151.83 41.98 0.69 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.402 1.064 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -159.5 -60.2 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.531 1.144 . . . . 0.0 110.318 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -91.11 30.87 1.16 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.564 1.165 . . . . 0.0 110.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.398 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -119.48 -39.38 2.89 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 0.0 110.244 -179.93 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 5.1 p-80 -68.49 -35.1 77.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.602 1.189 . . . . 0.0 109.625 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.35 -1.29 23.09 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 110.027 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.398 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.0 -35.03 10.97 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.414 1.071 . . . . 0.0 109.302 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -75.21 -17.86 60.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.502 1.127 . . . . 0.0 110.319 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.411 ' O ' ' N ' ' A' ' 35' ' ' NLE . 1.3 ttpt -55.4 -51.01 68.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 109.295 179.952 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -41.34 99.63 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.412 1.07 . . . . 0.0 109.346 -179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . 0.411 ' N ' ' O ' ' A' ' 33' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -107.11 -55.68 2.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.495 1.122 . . . . 0.0 110.257 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.666 HG22 ' O ' ' A' ' 37' ' ' ILE . 32.4 mm 51.17 23.54 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.498 1.124 . . . . 0.0 109.274 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.6 mt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.275 -180.0 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.862 0 N-CA-C 110.995 -0.425 . . . . 0.0 110.995 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 167.94 25.94 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.47 1.774 . . . . 0.0 111.039 179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.729 ' O ' HG22 ' A' ' 3' ' ' ILE . 3.1 mt -134.53 58.34 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.517 1.136 . . . . 0.0 109.27 -179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 7.5 p -148.43 48.84 1.03 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.547 1.154 . . . . 0.0 109.987 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 8.9 mt -141.98 -49.14 0.38 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 1.14 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -104.45 -44.93 4.79 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.538 1.149 . . . . 0.0 109.305 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.404 ' HB2' HG23 ' A' ' 3' ' ' ILE . 0.9 OUTLIER -90.26 41.89 1.07 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 0.0 109.354 179.946 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.408 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 5.0 m -94.71 -45.58 7.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 110.4 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.406 ' HD1' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.567 ' CE1' ' NH2' ' A' ' 13' ' ' ARG . 2.7 t60 -70.56 -22.77 62.55 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 109.547 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.408 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.5 mt -63.67 -16.19 60.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.489 1.118 . . . . 0.0 109.272 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.639 HD12 ' HB3' ' A' ' 13' ' ' ARG . 0.3 OUTLIER -74.42 116.9 15.63 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.291 179.999 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.639 ' HB3' HD12 ' A' ' 12' ' ' LEU . 0.0 OUTLIER 89.27 -22.95 0.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.411 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.6 OUTLIER -75.71 -57.68 3.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 110.302 179.976 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 4.0 t -74.31 -46.44 44.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.524 HD12 ' H ' ' A' ' 13' ' ' ARG . 17.7 mt -40.57 -42.92 1.78 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.259 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -43.51 -49.25 7.39 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.453 1.096 . . . . 0.0 110.264 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.671 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.671 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.58 -5.84 1.16 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.545 1.153 . . . . 0.0 109.251 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.75 ' O ' HD23 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -103.32 -38.54 7.18 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 110.234 -179.946 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.09 -47.87 75.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.528 1.142 . . . . 0.0 109.291 -179.942 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -66.39 -10.59 45.11 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.114 . . . . 0.0 110.315 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 32.5 mt-30 -103.39 27.43 7.32 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.542 1.151 . . . . 0.0 110.305 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.75 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.21 36.37 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.126 . . . . 0.0 109.309 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -174.1 42.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.515 1.134 . . . . 0.0 109.229 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 3.1 tp60 -139.88 -54.2 0.54 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.401 1.063 . . . . 0.0 110.288 179.892 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.551 ' NE2' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -71.8 -41.3 68.45 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.523 1.139 . . . . 0.0 110.251 -179.927 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.459 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -67.06 -22.65 65.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.556 1.16 . . . . 0.0 110.253 -179.962 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 17.3 m80 -85.69 7.26 24.14 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.484 1.115 . . . . 0.0 109.595 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -169.72 36.68 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.131 . . . . 0.0 110.007 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.459 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -108.08 -28.19 9.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.526 1.141 . . . . 0.0 109.321 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 7.2 mmt180 -45.32 -53.73 8.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.318 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -55.15 -43.94 74.66 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.495 1.122 . . . . 0.0 109.324 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -48.77 -61.98 1.76 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.482 1.114 . . . . 0.0 109.295 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -110.74 -60.21 1.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.305 -179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.452 ' CG2' ' N ' ' A' ' 38' ' ' ILE . 3.8 mm -47.72 160.67 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 0.0 109.232 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . 0.452 ' N ' ' CG2' ' A' ' 37' ' ' ILE . 29.7 mm . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 N--CA 1.453 -0.898 0 N-CA-C 110.991 -0.426 . . . . 0.0 110.991 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.79 38.65 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.485 1.782 . . . . 0.0 111.015 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.404 HG23 ' CD2' ' A' ' 5' ' ' LEU . 1.1 tt -107.28 52.96 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.446 1.091 . . . . 0.0 109.309 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 67.58 68.56 0.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 0.0 110.006 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.404 ' CD2' HG23 ' A' ' 3' ' ' ILE . 0.5 OUTLIER -169.03 51.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.563 1.164 . . . . 0.0 109.299 179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 18.4 t0 -161.27 -55.51 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -99.97 24.02 9.07 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 179.93 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.744 ' HA ' HD23 ' A' ' 11' ' ' LEU . 47.7 m -89.84 -52.59 4.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.444 1.09 . . . . 0.0 110.403 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.463 ' O ' ' CG ' ' A' ' 14' ' ' GLU . 26.3 m-70 -89.93 -12.95 37.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 109.65 179.9 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.91 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -82.99 -8.21 59.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.553 1.158 . . . . 0.0 109.286 179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.766 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.1 OUTLIER -91.55 -54.21 3.99 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 0.0 109.276 179.991 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.424 ' N ' ' HG ' ' A' ' 12' ' ' LEU . 13.9 ptm180 -66.97 -33.98 76.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 0.0 110.293 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.463 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 6.6 mm-40 -71.54 -50.56 30.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.488 1.117 . . . . 0.0 110.281 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.468 ' CG2' ' O ' ' A' ' 11' ' ' LEU . 55.9 t -64.97 -48.77 82.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.356 -180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.581 HD12 ' CD1' ' A' ' 12' ' ' LEU . 10.8 mt -41.14 -42.02 1.92 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.436 1.085 . . . . 0.0 109.268 179.955 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 7.9 mt-10 -57.96 -55.84 29.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.263 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.4 9.72 3.73 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.454 1.096 . . . . 0.0 109.335 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 1.3 mmp_? -119.73 -39.24 2.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 0.0 110.268 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.403 ' HB1' ' HB3' ' A' ' 25' ' ' ALA . . . -86.43 -26.8 24.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 0.0 109.323 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 15.1 tt0 -64.92 -32.99 74.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.329 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -112.06 30.23 7.21 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 110.262 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.633 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 4.0 tp -179.35 38.35 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 109.323 179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.633 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 168.07 51.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.497 1.123 . . . . 0.0 109.293 179.909 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 177.39 -43.2 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 0.0 110.302 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . 0.409 ' O ' ' N ' ' A' ' 30' ' ' SER . 0.1 OUTLIER -85.82 -38.11 18.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.493 1.121 . . . . 0.0 110.329 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.387 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -48.53 -36.43 15.34 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 0.0 110.232 -179.99 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 6.7 m80 -69.09 -34.17 74.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 109.602 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . 0.409 ' N ' ' O ' ' A' ' 27' ' ' GLN . 31.7 t -75.36 -1.5 24.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 109.974 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.387 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.1 -35.44 10.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.287 179.987 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.75 -18.64 8.78 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.457 1.098 . . . . 0.0 110.243 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 21.9 pttt -55.73 -32.47 63.4 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.427 1.08 . . . . 0.0 109.303 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.445 ' HA ' HD22 ' A' ' 34' ' ' LEU . 0.2 OUTLIER -60.16 -57.59 12.14 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.506 1.128 . . . . 0.0 109.272 -179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -102.86 -60.34 1.56 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.443 1.089 . . . . 0.0 110.3 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.6 mp 65.39 155.04 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.492 1.12 . . . . 0.0 109.243 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 8.5 mm . . . . . 0 C--N 1.326 -0.431 0 O-C-N 124.499 1.124 . . . . 0.0 109.347 179.918 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 N--CA 1.453 -0.887 0 N-CA-C 110.983 -0.43 . . . . 0.0 110.983 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 158.66 41.92 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.511 1.795 . . . . 0.0 110.968 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 2.9 mp -128.31 88.04 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 86.0 p -93.51 34.04 1.21 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.468 1.105 . . . . 0.0 109.949 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -119.35 -41.69 2.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -86.56 -40.79 14.87 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.485 1.116 . . . . 0.0 109.268 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.515 ' N ' ' CD2' ' A' ' 7' ' ' LEU . 0.5 OUTLIER -91.45 39.68 1.01 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.448 HG23 HD12 ' A' ' 11' ' ' LEU . 2.0 m -94.75 -44.54 7.73 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.48 1.113 . . . . 0.0 110.408 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.902 ' O ' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 38.2 m-70 -77.24 -20.53 55.08 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.552 1.158 . . . . 0.0 109.566 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.448 HD12 HG23 ' A' ' 8' ' ' THR . 67.3 mt -63.69 -13.27 41.47 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.549 1.156 . . . . 0.0 109.277 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.902 HD23 ' O ' ' A' ' 9' ' ' DPN . 0.3 OUTLIER -89.84 41.39 1.04 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.459 1.1 . . . . 0.0 109.348 179.932 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 173.77 -34.07 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 0.0 110.229 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 10.2 mm-40 -69.96 -44.96 68.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 0.0 110.278 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 56.1 t -79.7 -59.52 2.89 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.408 1.067 . . . . 0.0 109.282 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 29.2 mt -40.46 -34.67 0.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.345 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -44.99 -57.24 3.95 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.496 1.122 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.455 ' HA ' ' NE2' ' A' ' 23' ' ' GLN . . . -134.24 9.84 3.79 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.438 1.086 . . . . 0.0 109.326 179.916 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.935 ' O ' HD11 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -138.94 22.51 2.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.557 1.16 . . . . 0.0 110.265 -179.95 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -145.89 -46.95 0.21 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.361 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 24.0 tt0 -64.82 -25.33 67.86 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 0.0 110.256 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.455 ' NE2' ' HA ' ' A' ' 19' ' ' ALA . 0.1 OUTLIER -109.14 30.66 6.37 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.562 1.164 . . . . 0.0 110.279 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.935 HD11 ' O ' ' A' ' 20' ' ' ARG . 1.3 pp 178.38 39.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.108 . . . . 0.0 109.321 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.634 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 167.81 53.48 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.558 1.161 . . . . 0.0 109.188 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.549 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 9.2 tp-100 -168.71 -43.22 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.454 1.096 . . . . 0.0 110.265 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -104.7 -31.48 9.34 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 110.221 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.39 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.3 OUTLIER -53.36 -39.58 64.27 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.523 1.139 . . . . 0.0 110.272 -179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.549 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 3.1 p-80 -66.24 -34.05 77.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 0.0 109.563 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 28.9 t -75.36 -1.39 23.58 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.451 1.095 . . . . 0.0 109.992 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.39 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -99.83 -33.99 10.33 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 109.25 -179.939 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.414 ' HG3' ' N ' ' A' ' 33' ' ' LYS . 5.2 ptm180 -87.61 -43.45 11.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.568 1.168 . . . . 0.0 110.308 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.414 ' N ' ' HG3' ' A' ' 32' ' ' ARG . 0.0 OUTLIER -66.63 -10.74 49.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 0.0 109.335 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 33' ' ' LYS . 7.7 tt -40.3 -52.62 2.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.52 1.137 . . . . 0.0 109.268 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . 0.458 ' CA ' ' OE1' ' A' ' 36' ' ' GLU . 0.0 OUTLIER -79.14 -60.27 2.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.983 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.428 HD12 ' HA ' ' A' ' 37' ' ' ILE . 3.1 tp -171.96 163.75 0.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.473 1.108 . . . . 0.0 109.277 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 2.4 pp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 109.271 -179.959 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.907 0 N-CA-C 111.03 -0.411 . . . . 0.0 111.03 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 143.09 28.71 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.452 1.764 . . . . 0.0 111.002 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 1.6 mt -141.32 135.3 31.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.503 1.127 . . . . 0.0 109.338 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 10.7 m 62.31 69.46 0.61 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.573 1.171 . . . . 0.0 110.001 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.749 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.0 OUTLIER -56.2 -65.52 0.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.532 1.145 . . . . 0.0 109.278 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -118.82 -5.27 10.63 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.448 1.092 . . . . 0.0 109.293 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER 76.4 -54.54 0.59 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.435 1.085 . . . . 0.0 109.27 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.63 ' HA ' HD23 ' A' ' 11' ' ' LEU . 46.2 m -67.04 -47.39 71.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.116 . . . . 0.0 110.468 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.796 ' CB ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.565 ' CE1' HD21 ' A' ' 5' ' ' LEU . 0.1 OUTLIER -93.73 11.52 28.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 109.579 -179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.667 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -112.97 -35.8 5.31 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.563 1.165 . . . . 0.0 109.341 179.989 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.796 HD12 ' CB ' ' A' ' 9' ' ' DPN . 74.8 mt -59.02 -62.38 1.93 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.3 ttt180 -61.15 -39.09 88.79 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 110.331 179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.493 ' CG ' ' O ' ' A' ' 10' ' ' HIS . 11.1 mm-40 -63.1 -48.66 77.61 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.493 1.121 . . . . 0.0 110.281 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.423 ' O ' ' O ' ' A' ' 18' ' ' NLE . 23.5 t -72.19 -60.42 2.44 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.437 1.085 . . . . 0.0 109.271 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.413 ' C ' ' O ' ' A' ' 15' ' ' VAL . 45.3 mt -39.68 -38.1 0.59 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -61.31 -56.95 14.68 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.521 1.138 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.742 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.742 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 89.64 -28.17 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.29 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.406 ' H ' ' C ' ' A' ' 18' ' ' NLE . 10.8 mmm180 -91.45 -35.41 14.36 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.57 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -69.09 -35.47 76.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.116 . . . . 0.0 109.226 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 9.0 tt0 -71.68 -18.03 62.2 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.137 . . . . 0.0 110.259 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.439 ' NE2' ' O ' ' A' ' 19' ' ' ALA . 0.0 OUTLIER -93.56 30.7 1.69 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.478 1.111 . . . . 0.0 110.314 179.992 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.489 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.6 OUTLIER 168.4 42.84 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 0.0 109.289 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.57 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . 175.42 41.02 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.396 1.06 . . . . 0.0 109.304 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 27.5 mm100 -154.74 -58.31 0.11 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.285 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -80.17 1.34 28.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.525 1.14 . . . . 0.0 110.28 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.399 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -112.6 -23.63 10.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 0.0 110.278 -179.962 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 26.5 m80 -90.14 18.03 6.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.588 1.18 . . . . 0.0 109.594 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -165.01 30.2 0.06 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.598 1.186 . . . . 0.0 109.992 179.947 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.399 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -111.92 -39.01 4.65 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 23.8 mmt180 -39.6 -55.03 1.93 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.487 1.117 . . . . 0.0 110.258 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 65.15 58.09 0.91 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 109.249 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -81.21 -61.07 2.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.596 1.185 . . . . 0.0 109.322 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -102.03 -57.87 1.99 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 110.313 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.2 mp -41.12 155.14 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.452 1.095 . . . . 0.0 109.278 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 39.8 mm . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.422 1.076 . . . . 0.0 109.325 179.98 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.869 0 N-CA-C 111.002 -0.422 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.456 ' O ' ' C ' ' A' ' 3' ' ' ILE . 18.2 Cg_endo -74.92 132.44 15.54 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.498 1.788 . . . . 0.0 111.016 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.784 HG21 HD23 ' A' ' 5' ' ' LEU . 0.3 OUTLIER 35.35 -148.69 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.124 . . . . 0.0 109.26 179.968 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.75 ' N ' HG23 ' A' ' 3' ' ' ILE . 82.3 p -143.98 36.06 1.26 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.509 1.131 . . . . 0.0 110.002 -179.953 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.784 HD23 HG21 ' A' ' 3' ' ' ILE . 1.7 pp -107.37 -20.72 13.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -87.79 -38.45 15.72 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.406 1.066 . . . . 0.0 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -93.02 37.48 1.03 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.464 1.102 . . . . 0.0 109.296 -179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.407 ' HA ' HD23 ' A' ' 11' ' ' LEU . 5.6 m -92.38 -53.15 4.34 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 0.0 110.375 -179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.467 ' HB3' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.448 ' NE2' ' NH1' ' A' ' 13' ' ' ARG . 8.2 m80 -81.94 -19.63 40.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.622 179.917 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.77 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -67.76 -31.41 71.29 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.459 1.099 . . . . 0.0 109.289 179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.772 ' C ' HD12 ' A' ' 12' ' ' LEU . 0.3 OUTLIER -62.63 -48.97 77.05 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 0.0 109.334 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.672 ' N ' HD12 ' A' ' 12' ' ' LEU . 8.0 ptp180 -72.62 -34.27 67.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.518 1.136 . . . . 0.0 110.296 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.412 ' N ' ' HG3' ' A' ' 13' ' ' ARG . 0.5 OUTLIER -67.07 -53.88 26.76 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.595 1.185 . . . . 0.0 110.256 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.418 ' O ' ' N ' ' A' ' 18' ' ' NLE . 2.9 t -64.78 -42.8 95.93 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.505 1.128 . . . . 0.0 109.298 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.702 HD12 HD12 ' A' ' 12' ' ' LEU . 9.5 mt -44.0 -42.38 5.99 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.458 1.099 . . . . 0.0 109.291 -179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -46.37 -38.26 8.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.532 1.145 . . . . 0.0 110.301 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.679 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.679 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.7 -6.24 1.13 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.583 1.177 . . . . 0.0 109.276 179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -111.44 7.96 21.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 110.351 179.931 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.58 ' O ' ' HB3' ' A' ' 25' ' ' ALA . . . -159.96 -44.67 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 0.0 109.392 179.929 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 23.6 tt0 -64.71 -19.08 65.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 110.346 179.903 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.5 ' CG ' ' O ' ' A' ' 19' ' ' ALA . 1.8 pp0? -117.06 26.92 9.45 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 110.325 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.4 tp -178.47 40.96 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.483 1.115 . . . . 0.0 109.371 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.58 ' HB3' ' O ' ' A' ' 21' ' ' ALA . . . -176.16 61.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.565 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 0.0 OUTLIER 175.1 -36.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.157 . . . . 0.0 110.285 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -109.63 -26.79 9.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.501 1.126 . . . . 0.0 110.303 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.397 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -62.1 -28.05 69.36 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.469 1.106 . . . . 0.0 110.335 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.565 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.2 p-80 -71.5 -40.75 69.98 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 0.0 109.634 179.935 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -75.27 -1.37 23.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.553 1.158 . . . . 0.0 110.035 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.397 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -89.77 -37.13 14.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.513 1.133 . . . . 0.0 109.309 -179.956 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.94 49.23 1.69 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.546 1.154 . . . . 0.0 110.307 179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.451 ' C ' ' H ' ' A' ' 35' ' ' NLE . 0.0 OUTLIER -56.69 -39.1 73.21 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.521 1.138 . . . . 0.0 109.327 179.943 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . 0.432 HD13 ' HA ' ' A' ' 34' ' ' LEU . 0.2 OUTLIER 69.69 -66.57 0.26 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 109.349 -179.952 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . 0.451 ' H ' ' C ' ' A' ' 33' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -89.39 -146.35 0.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.113 . . . . 0.0 110.307 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 mp -58.26 155.96 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.463 1.102 . . . . 0.0 109.265 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 22.6 mt . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.542 1.151 . . . . 0.0 109.288 -179.977 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.898 0 N-CA-C 110.98 -0.431 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 138.37 22.77 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.453 1.765 . . . . 0.0 111.012 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.563 ' O ' HG23 ' A' ' 3' ' ' ILE . 8.4 tt -129.81 48.05 0.49 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.546 1.154 . . . . 0.0 109.301 -179.901 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 10.1 m 71.52 68.27 0.16 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 109.983 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.45 ' H ' HD23 ' A' ' 5' ' ' LEU . 1.5 pt? -124.45 -44.15 2.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.648 ' C ' HD12 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -119.82 -62.89 1.44 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.571 1.169 . . . . 0.0 109.247 -179.99 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.648 HD12 ' C ' ' A' ' 6' ' ' ASP . 3.1 mp 67.33 10.28 7.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.476 1.11 . . . . 0.0 109.292 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.839 ' HA ' HD23 ' A' ' 11' ' ' LEU . 93.7 m -94.98 -46.14 6.96 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.423 179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -95.28 12.38 29.22 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 109.616 -179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.839 HD23 ' HA ' ' A' ' 8' ' ' THR . 0.3 OUTLIER -113.42 -35.21 5.35 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.51 1.131 . . . . 0.0 109.301 179.975 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . . . . . . . . . 49.7 mt -60.41 -89.1 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.51 1.131 . . . . 0.0 109.281 179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 8.0 ptp180 -42.87 -30.34 0.39 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.544 1.152 . . . . 0.0 110.338 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -68.42 -56.06 9.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.607 1.192 . . . . 0.0 110.307 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 41.1 t -70.06 -49.53 55.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 42.1 mt -46.18 -34.76 4.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.364 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -48.84 -53.9 17.47 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.563 1.165 . . . . 0.0 110.262 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.37 9.7 3.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.498 1.124 . . . . 0.0 109.287 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.67 ' O ' HD23 ' A' ' 24' ' ' LEU . 4.2 mmt180 -119.11 -39.77 2.89 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 110.285 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -65.56 -42.13 92.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.11 . . . . 0.0 109.272 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -67.23 -18.1 65.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 110.247 -179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 4.0 mt-30 -95.9 27.36 3.6 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.51 1.131 . . . . 0.0 110.293 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 20' ' ' ARG . 0.2 OUTLIER -176.14 36.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 109.316 179.956 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 174.39 52.98 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.616 1.198 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.443 ' O ' ' ND1' ' A' ' 29' ' ' HIS . 3.3 tp60 -178.78 -52.1 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.514 1.133 . . . . 0.0 110.307 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -99.76 22.16 11.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.249 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.397 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 2.7 tp10 -112.74 -28.08 7.92 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 0.0 110.385 179.922 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.443 ' ND1' ' O ' ' A' ' 26' ' ' GLN . 9.2 p-80 -70.55 -41.58 72.3 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.474 1.109 . . . . 0.0 109.652 179.908 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 88.2 p -75.38 -1.23 22.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 0.0 109.948 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.397 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -90.26 -38.49 13.38 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.115 . . . . 0.0 109.342 179.961 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 71.8 mtt180 -57.28 92.72 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.559 1.162 . . . . 0.0 110.289 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -173.48 -51.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.139 . . . . 0.0 109.282 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -67.03 127.53 32.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -146.46 0.06 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.262 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 1.4 tt -62.69 175.2 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.418 1.074 . . . . 0.0 109.327 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 18.0 mm . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.505 1.128 . . . . 0.0 109.253 -179.926 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.454 -0.851 0 N-CA-C 111.002 -0.422 . . . . 0.0 111.002 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.732 ' C ' HD12 ' A' ' 3' ' ' ILE . 18.2 Cg_endo -74.99 173.4 14.57 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.523 1.802 . . . . 0.0 111.003 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.732 HD12 ' C ' ' A' ' 2' ' ' PRO . 2.7 mp -149.0 139.74 16.84 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.402 ' HA ' ' OG1' ' A' ' 8' ' ' THR . 73.1 m 64.28 70.93 0.49 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.411 1.069 . . . . 0.0 109.989 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.5 mp -105.64 -68.21 0.88 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -123.68 -43.76 2.13 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.474 1.109 . . . . 0.0 109.333 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 68.2 mt -81.02 54.33 2.19 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.325 179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.657 ' HA ' HD23 ' A' ' 11' ' ' LEU . 1.2 m -94.93 -35.47 11.99 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 0.0 110.391 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 1.1 m80 -86.09 -16.68 37.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.559 1.162 . . . . 0.0 109.576 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.914 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -77.44 -11.46 59.85 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 1.118 . . . . 0.0 109.303 -179.95 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.481 ' HA ' ' CD1' ' A' ' 16' ' ' LEU . 72.7 mt -103.0 53.65 0.77 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 109.35 179.918 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 11.4 ptm180 172.23 -37.68 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.482 1.114 . . . . 0.0 110.272 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -67.42 -53.63 27.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.452 1.095 . . . . 0.0 110.331 179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 53.8 t -70.23 -57.9 6.84 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.501 1.126 . . . . 0.0 109.288 179.95 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . 0.481 ' CD1' ' HA ' ' A' ' 12' ' ' LEU . 3.5 mp -43.84 -29.63 0.57 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 109.302 -179.931 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -50.42 -54.22 23.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 110.287 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.36 9.64 3.74 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.506 1.128 . . . . 0.0 109.341 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 4.5 mtt180 -118.8 -38.35 3.11 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.558 1.161 . . . . 0.0 110.286 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -76.55 -30.61 57.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.114 . . . . 0.0 109.268 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 34.7 tt0 -72.02 -32.37 67.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.455 1.097 . . . . 0.0 110.334 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -95.59 33.73 1.58 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.574 1.171 . . . . 0.0 110.299 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.604 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 28.6 tp -174.44 38.74 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.604 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 169.76 57.31 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.147 . . . . 0.0 109.361 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.527 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 7.9 tp-100 -171.85 -41.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.447 1.092 . . . . 0.0 110.332 -179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -112.06 -26.13 9.01 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.553 1.158 . . . . 0.0 110.338 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.38 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 1.3 tp10 -65.12 -27.67 68.91 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.42 1.075 . . . . 0.0 110.246 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.527 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.4 p-80 -71.41 -40.91 70.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.616 179.959 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 1.2 t -75.43 -1.23 23.04 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.471 1.107 . . . . 0.0 110.035 -179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.38 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -89.65 -39.08 13.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.282 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.1 ptm180 -71.73 -25.47 62.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 14.3 ttpp -59.55 -42.6 92.75 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.511 1.132 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 1.2 tp -50.13 -61.79 1.95 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.529 1.143 . . . . 0.0 109.32 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -109.82 -59.03 1.98 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.41 1.068 . . . . 0.0 110.279 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.431 HG23 ' N ' ' A' ' 38' ' ' ILE . 0.4 OUTLIER 67.23 165.17 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.497 1.123 . . . . 0.0 109.266 -179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . 0.431 ' N ' HG23 ' A' ' 37' ' ' ILE . 1.8 pp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 N--CA 1.453 -0.855 0 N-CA-C 111.005 -0.421 . . . . 0.0 111.005 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 142.86 28.49 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.459 1.768 . . . . 0.0 111.015 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . . . . . . . . . 0.7 OUTLIER -137.56 178.38 4.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 55.2 m -146.32 62.72 1.22 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.443 1.089 . . . . 0.0 110.084 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 41.2 mt -146.62 -47.16 0.19 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.521 1.138 . . . . 0.0 109.367 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . 0.446 ' O ' ' HG ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -126.44 -62.44 1.15 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.446 ' HG ' ' O ' ' A' ' 6' ' ' ASP . 0.3 OUTLIER 53.58 18.89 1.56 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.492 1.12 . . . . 0.0 109.312 -179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.51 ' HA ' HD23 ' A' ' 11' ' ' LEU . 0.9 OUTLIER -95.91 -49.09 5.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 0.0 110.376 -179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.643 ' CG ' HD12 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . 0.401 ' O ' ' OE2' ' A' ' 14' ' ' GLU . 0.2 OUTLIER -95.63 12.99 27.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.161 . . . . 0.0 109.609 179.986 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.776 ' C ' HD12 ' A' ' 11' ' ' LEU . 0.2 OUTLIER -114.29 -35.78 4.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.32 -179.998 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.643 HD12 ' CG ' ' A' ' 9' ' ' DPN . 96.0 mt -60.31 -55.75 29.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.486 1.116 . . . . 0.0 109.289 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 2.4 ptm180 -61.98 -37.35 84.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.267 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.401 ' OE2' ' O ' ' A' ' 10' ' ' HIS . 22.7 mt-10 -68.13 -53.84 22.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 1.1 . . . . 0.0 110.292 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 3.2 t -64.84 -45.95 93.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.587 1.179 . . . . 0.0 109.315 179.933 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 15.1 mt -41.7 -41.74 2.36 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 109.264 -179.915 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 33.5 mt-10 -42.49 -58.02 2.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 110.26 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.668 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.668 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.67 -6.36 1.13 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 109.27 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.449 ' O ' HD21 ' A' ' 24' ' ' LEU . 0.4 OUTLIER -121.5 17.84 11.29 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.484 1.115 . . . . 0.0 110.355 -179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -144.78 -45.74 0.24 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 5.9 pt-20 -64.32 -11.38 31.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 0.0 110.289 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.418 ' NE2' ' O ' ' A' ' 23' ' ' GLN . 2.1 pp0? -111.8 34.12 4.38 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.293 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.584 ' O ' ' HB2' ' A' ' 25' ' ' ALA . 0.3 OUTLIER -174.95 36.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 -179.988 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.584 ' HB2' ' O ' ' A' ' 24' ' ' LEU . . . 170.77 49.01 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.476 1.11 . . . . 0.0 109.309 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . 0.588 ' O ' ' CE1' ' A' ' 29' ' ' HIS . 3.3 tp-100 -160.36 -43.73 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.483 1.115 . . . . 0.0 110.285 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -108.12 -22.35 12.42 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.437 1.085 . . . . 0.0 110.291 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.422 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 1.0 OUTLIER -66.46 -31.05 71.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 0.0 110.32 -179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . 0.588 ' CE1' ' O ' ' A' ' 26' ' ' GLN . 4.9 p-80 -67.78 -41.68 82.85 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.517 1.136 . . . . 0.0 109.575 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -75.26 -1.41 23.36 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.587 1.179 . . . . 0.0 109.996 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.422 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.1 OUTLIER -93.16 -35.26 13.26 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 0.0 109.361 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 4.4 mtp180 -92.11 53.51 2.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 0.0 110.327 179.917 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.4 -40.42 71.39 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.497 1.123 . . . . 0.0 109.295 179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 2.3 tp 65.99 -75.11 0.05 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.27 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -89.67 -57.98 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.338 179.943 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . . . . . . . . . 2.4 tt -56.05 160.67 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.456 1.098 . . . . 0.0 109.254 -179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 14.4 mt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.444 1.09 . . . . 0.0 109.282 179.998 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 N--CA 1.452 -0.947 0 N-CA-C 110.996 -0.425 . . . . 0.0 110.996 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 132.55 15.58 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.476 1.777 . . . . 0.0 110.988 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.751 HG23 ' O ' ' A' ' 3' ' ' ILE . 0.2 OUTLIER -131.77 52.41 0.39 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.501 1.126 . . . . 0.0 109.297 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . . . . . . . . . 4.0 m -145.31 41.0 1.24 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.541 1.151 . . . . 0.0 110.015 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -149.88 38.62 0.75 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 109.308 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -160.07 -46.5 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.264 -179.929 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -79.09 58.02 2.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.306 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.656 ' HA ' HD23 ' A' ' 11' ' ' LEU . 28.7 m -135.04 -53.24 0.79 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 110.377 179.977 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . 0.836 ' HB3' HD23 ' A' ' 12' ' ' LEU . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -87.44 8.94 22.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.674 179.957 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.952 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.3 OUTLIER -105.11 -7.49 19.07 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.484 1.115 . . . . 0.0 109.307 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.836 HD23 ' HB3' ' A' ' 9' ' ' DPN . 0.3 OUTLIER -95.5 38.69 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 109.294 -179.988 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 5.6 ptm180 -174.34 -39.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 110.238 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -65.86 -51.54 57.92 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.502 1.126 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 97.1 t -76.45 -50.16 22.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 14.7 mt -47.98 -30.37 4.24 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 109.304 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -53.87 -54.91 31.99 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.555 1.159 . . . . 0.0 110.225 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . . . . . . . . . . . -134.27 9.47 3.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.305 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -112.82 -25.72 8.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 110.315 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . 0.468 ' O ' ' HB2' ' A' ' 25' ' ' ALA . . . -76.46 -39.14 54.18 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.481 1.113 . . . . 0.0 109.312 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 12.6 pt-20 -65.11 -35.4 81.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.452 1.095 . . . . 0.0 110.249 -179.927 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.444 ' NE2' ' O ' ' A' ' 23' ' ' GLN . 1.7 pp0? -91.27 30.6 1.24 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 3.1 tp -174.63 35.84 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.447 1.092 . . . . 0.0 109.325 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . 0.468 ' HB2' ' O ' ' A' ' 21' ' ' ALA . . . -135.7 13.68 3.42 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.447 1.092 . . . . 0.0 109.333 -179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.23 -49.51 0.93 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.506 1.129 . . . . 0.0 110.278 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 6.9 tp60 -55.16 -33.3 62.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.404 ' CD ' ' NZ ' ' A' ' 31' ' ' LYS . 0.1 OUTLIER -77.41 -19.77 55.62 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.463 1.102 . . . . 0.0 110.278 -179.985 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 9.4 m80 -90.46 19.19 5.44 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.495 1.122 . . . . 0.0 109.605 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 1.2 t -165.03 30.06 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.514 1.134 . . . . 0.0 110.013 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.404 ' NZ ' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -111.19 -32.13 6.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 109.263 179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 12.6 mtt85 -51.11 91.45 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 0.0 110.327 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 31' ' ' LYS . 0.4 OUTLIER -174.87 61.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 109.363 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -92.5 -54.31 3.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.553 1.158 . . . . 0.0 109.357 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -82.04 -151.78 0.1 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.432 1.083 . . . . 0.0 110.38 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.466 HD13 ' C ' ' A' ' 37' ' ' ILE . 0.0 OUTLIER -54.95 143.89 6.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.529 0 O-C-N 124.533 1.145 . . . . 0.0 109.266 -179.976 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . . . . . . . . . 1.1 pp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.514 1.134 . . . . 0.0 109.33 179.973 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 N--CA 1.453 -0.906 0 N-CA-C 110.952 -0.441 . . . . 0.0 110.952 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' PRO . . . . . 0.612 ' O ' HD12 ' A' ' 7' ' ' LEU . 18.5 Cg_endo -74.92 139.68 24.79 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.498 1.788 . . . . 0.0 111.038 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ILE . . . . . 0.737 HG23 ' O ' ' A' ' 3' ' ' ILE . 0.4 OUTLIER -143.7 46.2 0.19 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 179.951 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' SER . . . . . 0.442 ' O ' ' CB ' ' A' ' 5' ' ' LEU . 0.8 OUTLIER -159.27 70.72 0.49 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.516 1.135 . . . . 0.0 109.987 -179.969 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.442 ' CB ' ' O ' ' A' ' 4' ' ' SER . 0.4 OUTLIER 84.11 55.54 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.406 1.066 . . . . 0.0 109.323 -179.961 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -165.08 -43.23 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.541 1.151 . . . . 0.0 109.297 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.612 HD12 ' O ' ' A' ' 2' ' ' PRO . 3.7 mt -106.33 41.85 1.36 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.599 1.187 . . . . 0.0 109.201 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' THR . . . . . 0.472 ' HA ' ' CD1' ' A' ' 11' ' ' LEU . 4.3 m -94.18 -46.46 7.08 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.595 1.185 . . . . 0.0 110.329 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' DPN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER -78.03 -19.67 53.93 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 109.648 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.472 ' CD1' ' HA ' ' A' ' 8' ' ' THR . 58.2 mt -64.85 -13.96 57.86 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 109.347 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' LEU . . . . . 0.57 ' O ' ' CB ' ' A' ' 13' ' ' ARG . 0.2 OUTLIER -72.1 115.94 11.93 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.553 1.158 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.57 ' CB ' ' O ' ' A' ' 12' ' ' LEU . 0.1 OUTLIER 89.24 -23.08 0.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.334 -179.955 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLU . . . . . 0.415 ' N ' ' HG2' ' A' ' 13' ' ' ARG . 0.9 OUTLIER -77.12 -57.32 3.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.545 1.153 . . . . 0.0 110.268 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . . . . . . . . . 75.2 t -72.8 -48.2 46.45 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.304 -179.949 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LEU . . . . . . . . . . . . . 6.0 mt -49.22 -29.33 5.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.491 1.119 . . . . 0.0 109.287 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -60.02 -38.37 82.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 110.241 -179.922 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' NLE . . . . . 0.696 ' O ' ' HB3' ' A' ' 19' ' ' ALA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ALA . . . . . 0.696 ' HB3' ' O ' ' A' ' 18' ' ' NLE . . . 83.44 -5.73 1.18 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.537 1.148 . . . . 0.0 109.349 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.471 ' C ' HD21 ' A' ' 24' ' ' LEU . 0.2 OUTLIER -134.89 24.25 3.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.578 1.174 . . . . 0.0 110.287 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ALA . . . . . . . . . . . . . . . -154.32 -46.51 0.09 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.422 1.076 . . . . 0.0 109.348 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -65.35 -22.88 66.86 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 110.314 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLN . . . . . 0.513 ' HG3' HD23 ' A' ' 24' ' ' LEU . 0.0 OUTLIER -96.82 28.71 3.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 110.287 -179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.513 HD23 ' HG3' ' A' ' 23' ' ' GLN . 0.6 OUTLIER -174.83 36.13 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.262 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' ALA . . . . . . . . . . . . . . . -169.22 57.37 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.481 1.113 . . . . 0.0 109.3 179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLN . . . . . . . . . . . . . 4.7 tp60 -177.53 -58.77 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.517 1.135 . . . . 0.0 110.294 179.927 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -96.14 30.94 2.29 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.137 . . . . 0.0 110.274 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' GLU . . . . . 1.501 ' CD ' ' HZ1' ' A' ' 31' ' ' LYS . 0.0 OUTLIER -118.99 -39.01 2.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.489 1.118 . . . . 0.0 110.39 179.952 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' HIS . . . . . . . . . . . . . 4.8 p-80 -65.33 -38.91 91.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.507 1.13 . . . . 0.0 109.614 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' SER . . . . . . . . . . . . . 22.2 p -75.33 -1.26 22.84 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.037 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' LYS . . . . . 1.501 ' HZ1' ' CD ' ' A' ' 28' ' ' GLU . 0.0 OUTLIER -97.65 -33.86 11.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 0.0 109.196 -179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 19.1 mtm180 -87.01 85.83 7.28 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.554 1.159 . . . . 0.0 110.288 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LYS . . . . . . . . . . . . . 21.3 mttt -87.34 30.82 0.76 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.577 1.173 . . . . 0.0 109.285 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' LEU . . . . . . . . . . . . . 13.2 tp -91.36 76.74 5.91 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 0.0 109.304 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' NLE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -97.05 -60.22 1.63 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.405 1.065 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' ILE . . . . . 0.49 ' CG2' ' N ' ' A' ' 38' ' ' ILE . 1.3 mt -51.44 163.05 0.16 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.118 . . . . 0.0 109.275 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ILE . . . . . 0.49 ' N ' ' CG2' ' A' ' 37' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.323 -179.999 . . . . . . . . 2 2 . 1 stop_ save_