data_1feo_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 1feo _Structure_validation_residue.Date_analyzed 2016-10-06 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 118.871 -0.585 . . . . 0.0 109.776 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.78 160.44 23.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.402 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.57 131.78 11.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -40.06 115.87 0.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 0.787 . . . . 0.0 109.29 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.465 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 110.77 11.4 19.15 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.87 127.08 46.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.278 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 ttpt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.268 -179.974 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.405 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -96.99 150.93 20.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 108.355 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.15 -20.18 29.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 108.282 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.438 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.5 p -90.63 -67.84 0.82 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.457 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.438 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -146.11 -112.42 0.75 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.04 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.0 OUTLIER -113.71 -160.04 0.71 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.534 0.784 . . . . 0.0 110.013 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -84.13 155.65 22.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.269 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.475 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 29.6 mtp180 -142.43 86.44 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.09 28.14 1.49 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 95.88 -5.32 66.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.556 1.16 . . . . 0.0 110.947 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.3 mttt -120.7 126.66 50.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -43.43 148.72 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.475 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.541 0 N-CA-C 110.214 -1.154 . . . . 0.0 110.214 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.482 0 CA-C-O 118.839 -0.6 . . . . 0.0 109.779 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . 4.0 tptt -122.3 137.59 54.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.429 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -53.57 132.1 43.29 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.472 ' HB2' ' CG2' ' A' ' 17' ' ' THR . 6.5 ttpp -39.68 142.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 109.252 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 78.96 11.87 84.74 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.554 1.159 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -96.19 136.83 36.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 0.794 . . . . 0.0 109.227 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 7.1 mttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 109.289 179.957 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.405 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.9 m -97.3 152.67 18.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 108.323 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.46 -20.39 29.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.472 ' CG2' ' HB2' ' A' ' 4' ' ' LYS . 44.0 p -93.47 -67.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.115 . . . . 0.0 110.391 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.439 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -141.15 -112.73 0.97 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -123.38 -171.98 2.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 0.789 . . . . 0.0 109.96 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.5 t -71.31 148.87 46.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 108.235 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.4 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.9 mtt180 -144.07 89.34 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.92 28.01 1.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 0.0 110.036 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.15 -7.69 72.69 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ARG . 1.2 mttt -118.42 129.01 55.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -48.89 149.57 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.55 0 N-CA-C 110.24 -1.144 . . . . 0.0 110.24 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.448 0 CA-C-O 118.895 -0.574 . . . . 0.0 109.684 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -123.03 148.61 45.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -66.65 134.64 32.78 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 3' ' ' GLY . 5.4 pttp -39.76 128.14 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 0.781 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.71 9.82 53.99 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.415 ' HB1' ' CD ' ' A' ' 2' ' ' LYS . . . -97.1 130.07 44.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.8 m -97.96 150.24 21.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.34 -20.3 28.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 108.311 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.488 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.7 p -94.52 -68.4 0.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.43 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.488 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.06 -110.83 1.12 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.445 1.091 . . . . 0.0 110.957 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.421 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.9 m -135.93 178.72 6.83 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 0.759 . . . . 0.0 110.065 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.3 t -55.68 145.6 23.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 108.281 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.472 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 48.7 mtp180 -143.87 88.07 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.81 25.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.79 -11.67 60.93 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttt -118.07 130.32 56.08 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.499 0.764 . . . . 0.0 109.367 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.08 149.51 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.472 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.305 -1.118 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.504 0 CA-C-O 118.899 -0.572 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.2 OUTLIER -120.33 164.02 16.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -79.87 134.21 13.34 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.479 1.112 . . . . 0.0 111.006 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.1 OUTLIER -39.77 123.95 1.64 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 0.778 . . . . 0.0 109.269 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 102.36 10.18 39.51 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.452 1.095 . . . . 0.0 110.979 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -98.51 125.41 43.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 12.1 pttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.99 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.464 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.36 -0.608 . . . . 0.0 109.36 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.424 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -98.08 149.84 22.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 108.39 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.43 -20.12 28.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 108.296 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 69.9 p -89.26 -65.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 110.359 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -149.69 -113.84 0.68 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -112.15 -158.56 0.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 0.794 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -87.16 155.92 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.454 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 24.9 mtp180 -145.33 88.8 1.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.49 27.65 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.994 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.53 -4.8 69.91 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -120.17 128.84 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.472 ' O ' ' N ' ' A' ' 5' ' ' GLY . 2.8 m -44.88 147.37 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.454 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.825 0 N-CA-C 110.273 -1.131 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.463 0 CA-C-O 118.846 -0.597 . . . . 0.0 109.789 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.6 OUTLIER -123.33 150.31 43.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -67.46 131.96 29.75 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.468 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.3 OUTLIER -40.12 126.91 2.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.409 0.711 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.39 7.65 48.51 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.27 131.73 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 0.731 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.418 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 6.1 m -97.62 150.4 21.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.84 -20.39 29.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.468 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 35.2 p -92.62 -67.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.396 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.459 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -140.54 -110.4 0.85 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -127.89 -171.85 2.54 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.511 0.771 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.0 t -67.94 150.13 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.327 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.467 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 28.0 mtp180 -145.22 89.27 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.48 23.81 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.958 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.78 -9.65 60.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.427 1.079 . . . . 0.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -118.39 132.98 56.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.464 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -49.52 147.8 3.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 108.258 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.467 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.237 -1.145 . . . . 0.0 110.237 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.474 0 CA-C-O 118.851 -0.595 . . . . 0.0 109.754 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -122.28 150.44 42.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -65.46 134.1 35.83 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.549 1.156 . . . . 0.0 111.037 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.462 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.68 141.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 0.763 . . . . 0.0 109.313 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.84 11.94 83.3 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.522 1.139 . . . . 0.0 111.038 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.408 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -94.76 133.21 38.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 109.242 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.411 ' SG ' ' C ' ' A' ' 19' ' ' SER . 3.8 m -95.25 151.84 18.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -84.55 -19.86 32.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.462 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 33.9 p -93.1 -67.59 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 110.462 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.22 -115.18 1.1 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.411 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.7 m -117.09 -164.58 0.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 0.723 . . . . 0.0 110.02 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.4 t -78.17 152.2 32.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 108.309 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.7 mtp180 -141.29 86.32 2.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.621 1.2 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.35 27.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.46 -7.61 63.84 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -119.37 127.75 53.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 0.746 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -46.35 148.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.407 1.067 . . . . 0.0 108.302 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.823 0 N-CA-C 110.313 -1.115 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.483 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.841 -0.6 . . . . 0.0 109.743 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . 1.5 mptt -120.75 143.15 48.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.162 . . . . 0.0 109.376 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -61.9 134.92 46.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.472 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 1.5 pttm -39.94 129.98 2.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.39 14.48 57.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -103.71 134.51 46.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.264 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.419 ' SG ' ' C ' ' A' ' 19' ' ' SER . 7.9 m -98.94 151.15 21.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.343 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.483 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.95 -19.9 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.16 . . . . 0.0 108.264 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.472 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 43.7 p -94.99 -68.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.543 1.152 . . . . 0.0 110.487 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.448 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.16 -110.9 1.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.41 1.068 . . . . 0.0 111.018 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.419 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 0.9 OUTLIER -133.38 177.15 7.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 0.746 . . . . 0.0 110.058 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -58.0 147.2 30.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 108.258 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.468 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 25.6 mtp85 -146.39 89.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.22 28.95 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.99 -9.32 72.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -118.34 130.3 55.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 0.806 . . . . 0.0 109.274 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.422 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -50.38 149.05 3.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.468 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.522 0.518 0 N-CA-C 110.29 -1.124 . . . . 0.0 110.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.484 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.523 0 CA-C-O 118.906 -0.569 . . . . 0.0 109.76 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.468 ' HG2' ' CB ' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.96 166.89 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -85.42 137.42 15.35 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.48 1.113 . . . . 0.0 111.051 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.66 125.48 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 0.771 . . . . 0.0 109.312 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 103.38 7.28 43.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.452 1.095 . . . . 0.0 111.052 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.468 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.46 134.05 38.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 0.808 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.419 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.5 m -97.04 146.73 24.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.375 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.484 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.77 -20.36 29.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.14 . . . . 0.0 108.334 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.484 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.9 p -92.97 -67.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.484 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.83 -112.44 1.25 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.521 1.138 . . . . 0.0 110.945 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 26' ' ' GLY . 41.7 m -137.02 178.41 7.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 0.773 . . . . 0.0 110.011 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 8.6 t -55.19 143.4 27.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 108.326 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -143.44 88.69 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.291 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.56 26.88 1.41 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.104 . . . . 0.0 110.075 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.77 -11.35 64.52 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.483 1.114 . . . . 0.0 111.089 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -118.62 130.68 56.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.284 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -47.48 150.64 0.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.545 0 N-CA-C 110.312 -1.115 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.718 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -122.57 163.58 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -80.03 135.61 15.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.85 127.6 2.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 0.765 . . . . 0.0 109.259 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.24 10.99 53.62 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.13 137.71 37.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 0.742 . . . . 0.0 109.241 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.479 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.427 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -100.34 148.41 24.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.83 -20.1 28.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.089 . . . . 0.0 108.254 -179.899 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 30.7 p -93.13 -67.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.43 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.29 -110.99 1.07 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.415 1.072 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 26' ' ' GLY . 5.1 m -133.74 -179.39 5.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.978 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -60.27 147.6 39.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 108.283 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.47 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 42.9 mtp180 -147.15 90.17 1.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 28.8 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.13 -7.41 76.1 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttp -120.72 129.7 53.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 0.757 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.35 148.96 1.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.143 . . . . 0.0 108.317 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.47 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.834 0 N-CA-C 110.309 -1.116 . . . . 0.0 110.309 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.487 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.501 0 CA-C-O 118.928 -0.558 . . . . 0.0 109.751 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.4 OUTLIER -123.74 155.13 38.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.264 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.409 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.1 134.1 22.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.562 1.164 . . . . 0.0 110.924 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.468 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.99 132.55 1.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.384 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 92.32 10.52 60.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HD2' ' A' ' 2' ' ' LYS . . . -98.08 125.07 42.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 109.332 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.466 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.366 -0.605 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.408 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.2 m -96.51 151.1 19.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.487 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.56 -19.89 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.298 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.468 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 43.6 p -90.89 -67.59 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.436 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.58 -113.59 0.84 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.098 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -113.68 -160.44 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.014 179.898 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.63 154.77 21.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 108.312 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -145.54 89.84 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 110.343 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.4 29.34 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.45 -3.74 79.37 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.048 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.8 OUTLIER -120.92 127.26 51.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.508 0.769 . . . . 0.0 109.265 -179.919 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.8 m -44.32 148.59 0.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 108.281 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.401 ' O ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.557 0 N-CA-C 110.274 -1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.493 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.0 OUTLIER . . . . . 0 N--CA 1.449 -0.497 0 CA-C-O 118.911 -0.566 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.478 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.57 160.87 22.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.372 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.99 134.94 15.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.025 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.439 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.77 128.31 2.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 95.33 11.73 55.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.13 141.88 31.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 0.764 . . . . 0.0 109.306 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.478 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 5.6 m -100.3 148.05 25.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.493 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.78 -20.33 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 108.332 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.439 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 70.0 p -91.53 -64.62 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.467 179.907 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -143.45 -109.99 0.72 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' N ' ' A' ' 26' ' ' GLY . 74.5 m -129.52 -178.08 4.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 0.757 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 t -64.88 149.11 50.14 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.152 . . . . 0.0 108.217 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.468 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 19.6 mtp85 -146.93 90.79 1.94 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.497 1.123 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.9 29.39 1.43 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.532 1.145 . . . . 0.0 110.025 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.06 -6.33 78.9 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.427 1.08 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 21' ' ' ARG . 7.9 mttt -120.65 130.08 53.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.34 148.48 2.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 108.304 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.468 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.571 0 N-CA-C 110.279 -1.128 . . . . 0.0 110.279 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.484 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.494 0 CA-C-O 118.831 -0.604 . . . . 0.0 109.809 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -124.45 144.16 50.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -64.79 136.62 38.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.931 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.19 126.84 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.471 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.54 7.81 47.7 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.448 1.092 . . . . 0.0 111.027 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.435 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.42 132.39 40.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 0.755 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.8 tttt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.4 m -96.86 150.36 20.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.484 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.62 -20.53 27.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 108.234 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.454 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 40.0 p -93.31 -68.01 0.83 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.402 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.454 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -137.57 -110.11 0.96 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.56 1.163 . . . . 0.0 111.054 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' GLY . 74.0 m -131.73 -178.27 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 0.787 . . . . 0.0 110.021 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -62.33 149.47 42.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 108.287 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 24' ' ' LYS . 12.4 mtt180 -150.39 93.59 2.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 110.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.24 27.29 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 109.973 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.71 -7.39 77.22 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.946 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -121.19 134.75 55.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 0.744 . . . . 0.0 109.352 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.471 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -50.9 148.35 4.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.57 1.169 . . . . 0.0 108.277 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.573 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.482 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.449 -0.509 0 CA-C-O 118.86 -0.59 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.465 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.32 146.93 46.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.333 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -63.29 132.77 42.29 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.483 1.115 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.477 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.03 132.49 1.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 0.787 . . . . 0.0 109.284 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 88.18 14.72 61.85 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -102.07 125.5 48.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.5 tptm . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 179.996 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.415 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 9.1 m -98.67 153.77 18.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 108.312 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.482 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.02 -20.19 27.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.279 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.477 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 43.3 p -92.08 -68.01 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.434 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.51 -111.41 0.72 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.485 1.116 . . . . 0.0 111.056 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.99 -167.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 0.793 . . . . 0.0 109.949 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -77.47 155.17 31.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 108.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.474 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 47.5 mtp180 -140.37 84.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.247 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.61 28.59 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 110.055 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.08 -6.25 63.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -120.11 125.42 48.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.395 0.703 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.409 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -44.65 148.86 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 108.273 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.474 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.218 -0.859 0 N-CA-C 110.245 -1.142 . . . . 0.0 110.245 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.485 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.448 -0.528 0 CA-C-O 118.861 -0.59 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.492 ' N ' ' O ' ' A' ' 14' ' ' ASP . 1.6 tptt -122.0 165.56 15.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -81.55 135.03 13.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.47 ' CG ' HG23 ' A' ' 17' ' ' THR . 2.9 pttt -39.7 123.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.53 11.26 38.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.69 140.35 34.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 179.93 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.492 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.1 p-10 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.433 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -100.5 147.66 25.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 108.267 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.485 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.19 -19.94 27.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 31.7 p -93.76 -68.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 110.378 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.475 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.11 -111.52 1.22 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.1 m -136.78 177.28 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 0.792 . . . . 0.0 109.987 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.9 t -55.36 145.28 22.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.297 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.469 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 50.6 mtp180 -143.35 86.55 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.89 27.89 1.61 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.054 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.94 -11.3 64.21 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.46 1.1 . . . . 0.0 111.034 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.0 mtmt -117.74 128.44 54.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 0.798 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.461 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -47.75 149.84 1.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.4 1.062 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.469 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.548 0 N-CA-C 110.25 -1.14 . . . . 0.0 110.25 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.483 0 CA-C-O 118.873 -0.584 . . . . 0.0 109.746 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . 3.4 tttt -126.56 131.03 51.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -50.93 135.47 30.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.431 ' HG2' ' N ' ' A' ' 5' ' ' GLY . 0.1 OUTLIER -40.05 140.47 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.287 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.431 ' N ' ' HG2' ' A' ' 4' ' ' LYS . . . 81.7 12.2 81.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.461 1.101 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.41 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -100.43 131.97 46.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.431 ' SG ' ' C ' ' A' ' 19' ' ' SER . 14.8 m -101.97 150.39 23.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.568 1.168 . . . . 0.0 108.259 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.3 -19.83 29.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 108.343 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 45.5 p -94.81 -68.68 0.79 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.425 1.078 . . . . 0.0 110.374 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.68 -108.91 0.92 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.448 1.092 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.431 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 17.3 m -131.86 -177.65 4.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 110.052 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.11 148.27 51.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.367 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.447 ' NH1' ' HB3' ' A' ' 21' ' ' ARG . 15.7 mtp-105 -151.03 94.37 2.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.67 29.68 1.09 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.57 -4.15 86.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -122.63 128.21 50.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 0.803 . . . . 0.0 109.342 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.0 149.65 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 108.31 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.414 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--O 1.218 -0.878 0 N-CA-C 110.214 -1.155 . . . . 0.0 110.214 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.462 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.762 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.8 OUTLIER -119.72 151.51 38.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.463 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -65.91 134.0 34.59 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.487 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 137.07 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 0.792 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.81 16.01 76.23 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.48 1.113 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.463 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -101.84 140.72 35.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.424 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.5 m -98.08 151.56 20.23 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.558 1.162 . . . . 0.0 108.309 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.39 -19.97 30.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 108.338 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.487 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 44.4 p -94.02 -67.44 0.86 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.368 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.67 -114.08 1.2 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 38.2 m -125.17 -175.45 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.4 0.706 . . . . 0.0 109.993 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.43 150.25 47.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 108.263 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.5 mtt180 -148.83 92.23 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.406 1.066 . . . . 0.0 110.331 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.9 27.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.052 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.96 -5.26 78.93 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.435 1.085 . . . . 0.0 110.995 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.7 mtpp -120.31 130.84 54.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.736 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.9 m -51.73 146.11 8.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 108.252 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.558 0 N-CA-C 110.261 -1.135 . . . . 0.0 110.261 179.99 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.515 0 CA-C-O 118.914 -0.565 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.47 ' N ' ' O ' ' A' ' 14' ' ' ASP . 11.4 tptt -121.16 156.78 31.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.65 132.84 20.61 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.546 1.153 . . . . 0.0 111.025 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.428 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.81 126.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 0.755 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 96.49 13.39 48.09 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.459 1.099 . . . . 0.0 111.05 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -100.1 138.09 37.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.47 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.412 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -97.42 150.68 20.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 0.0 108.336 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.27 -20.07 30.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.244 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.499 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 26.2 p -94.03 -68.03 0.82 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.431 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.499 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.56 -113.97 1.29 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.517 1.135 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.409 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 40.8 m -128.82 -177.57 4.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.974 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.03 150.48 48.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 108.327 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 89.6 mtt180 -156.09 97.78 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.53 23.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.983 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 -2.64 81.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.524 1.14 . . . . 0.0 110.982 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.22 129.73 51.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.467 0.745 . . . . 0.0 109.264 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.13 145.14 4.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.314 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' A' ' 25' ' ' CYS . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.302 -1.119 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.499 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.49 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.782 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.46 155.59 33.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -69.47 131.66 24.5 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.476 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.74 128.59 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.55 15.39 55.16 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.01 136.25 39.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 109.301 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.411 1.069 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.473 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.407 ' SG ' ' C ' ' A' ' 19' ' ' SER . 5.0 m -95.85 152.05 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.499 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.87 -20.49 29.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 108.297 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.476 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 39.2 p -93.37 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 110.373 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.443 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.0 -113.25 1.16 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 50.8 m -126.29 -176.81 3.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 0.752 . . . . 0.0 109.939 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -67.16 153.57 43.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.47 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 7.5 mtp-105 -154.94 96.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.88 25.76 1.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.81 -4.88 79.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.524 1.14 . . . . 0.0 111.044 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -122.67 138.9 54.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 0.747 . . . . 0.0 109.33 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.412 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.3 m -56.21 145.02 27.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 108.261 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.47 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.192 -1.163 . . . . 0.0 110.192 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.487 0 CA-C-O 118.865 -0.588 . . . . 0.0 109.78 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -124.51 166.5 15.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.248 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -84.47 138.54 17.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.157 . . . . 0.0 110.933 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -39.83 122.92 1.51 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 109.255 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 108.1 5.38 32.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.43 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -91.9 138.74 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.238 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.421 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.3 m -96.67 146.91 24.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 108.293 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.0 -19.94 31.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 108.333 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.0 p -91.31 -66.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.388 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.07 -111.52 0.86 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.512 1.132 . . . . 0.0 110.931 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.409 ' O ' ' N ' ' A' ' 26' ' ' GLY . 6.1 m -124.2 -166.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 109.968 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -75.73 150.68 37.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -146.15 91.52 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.59 27.54 1.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.102 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.91 -5.22 75.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.56 1.163 . . . . 0.0 110.992 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.7 mttm -122.49 129.51 52.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.349 179.888 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.1 m -45.59 149.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 108.249 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.542 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 1' ' ' CYS . . . . . 0.49 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.452 0 CA-C-O 118.847 -0.597 . . . . 0.0 109.755 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.09 157.77 29.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLY . . . . . 0.412 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -70.42 132.6 23.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' LYS . . . . . 0.453 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.62 134.32 1.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.283 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 84.87 14.72 69.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.88 123.87 42.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 109.356 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' CYS . . . . . 0.403 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -96.26 153.81 17.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' CYS . . . . . 0.49 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.57 -19.85 28.81 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 108.281 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' THR . . . . . 0.489 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 28.0 p -91.85 -68.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLY . . . . . 0.489 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -144.33 -116.67 1.11 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.566 1.166 . . . . 0.0 110.969 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.7 m -110.1 -161.04 0.74 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 0.744 . . . . 0.0 109.96 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.87 160.35 19.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 1.172 . . . . 0.0 108.291 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . 0.477 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 65.0 mtp180 -152.06 92.59 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.246 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.54 27.25 1.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.469 1.105 . . . . 0.0 109.958 179.927 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.76 -1.59 75.27 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -122.32 131.13 53.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 0.786 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.74 144.17 3.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 108.318 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLY . . . . . 0.477 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.335 0.511 0 N-CA-C 110.32 -1.112 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 118.871 -0.585 . . . . 0.0 109.776 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.78 160.44 23.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.402 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.57 131.78 11.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.402 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -40.06 115.87 0.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 0.787 . . . . 0.0 109.29 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.465 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 110.77 11.4 19.15 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.87 127.08 46.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.278 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 ttpt -44.79 123.24 3.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.446 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.0 -163.48 0.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 108.321 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.446 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -116.39 -173.25 2.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.988 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.5 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 3.4 ttt180 -38.27 -56.4 1.22 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.157 . . . . 0.0 110.256 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 1.2 tp 174.75 103.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' TYR . 29.7 mtt -144.64 16.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.942 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' MET . 96.3 m-85 36.67 83.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 111.001 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -126.81 24.61 6.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.405 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -96.99 150.93 20.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 108.355 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.15 -20.18 29.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 108.282 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.438 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.5 p -90.63 -67.84 0.82 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.457 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.438 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -146.11 -112.42 0.75 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.04 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.0 OUTLIER -113.71 -160.04 0.71 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.534 0.784 . . . . 0.0 110.013 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -84.13 155.65 22.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.269 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.475 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 29.6 mtp180 -142.43 86.44 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.09 28.14 1.49 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 95.88 -5.32 66.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.556 1.16 . . . . 0.0 110.947 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.3 mttt -120.7 126.66 50.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -43.43 148.72 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.475 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.541 0 N-CA-C 110.214 -1.154 . . . . 0.0 110.214 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.482 0 CA-C-O 118.839 -0.6 . . . . 0.0 109.779 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . 4.0 tptt -122.3 137.59 54.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.429 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -53.57 132.1 43.29 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.472 ' HB2' ' CG2' ' A' ' 17' ' ' THR . 6.5 ttpp -39.68 142.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 109.252 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 78.96 11.87 84.74 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.554 1.159 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.429 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -96.19 136.83 36.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 0.794 . . . . 0.0 109.227 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 7.1 mttm -55.75 123.94 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 109.289 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -107.07 -164.2 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 108.33 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.428 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -89.82 -53.39 4.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.127 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 177.92 -40.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 174.06 71.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.249 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 25.6 mtp -127.89 24.09 6.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 111.04 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 40.3 m-85 37.77 84.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 111.016 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -137.04 23.33 3.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.405 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.9 m -97.3 152.67 18.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 108.323 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.46 -20.39 29.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.472 ' CG2' ' HB2' ' A' ' 4' ' ' LYS . 44.0 p -93.47 -67.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.115 . . . . 0.0 110.391 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.439 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -141.15 -112.73 0.97 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -123.38 -171.98 2.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 0.789 . . . . 0.0 109.96 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.5 t -71.31 148.87 46.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 108.235 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.4 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.9 mtt180 -144.07 89.34 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.92 28.01 1.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 0.0 110.036 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.15 -7.69 72.69 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ARG . 1.2 mttt -118.42 129.01 55.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -48.89 149.57 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.55 0 N-CA-C 110.24 -1.144 . . . . 0.0 110.24 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.448 0 CA-C-O 118.895 -0.574 . . . . 0.0 109.684 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.457 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -123.03 148.61 45.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -66.65 134.64 32.78 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.404 ' C ' ' O ' ' A' ' 3' ' ' GLY . 5.4 pttp -39.76 128.14 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 0.781 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.71 9.82 53.99 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.415 ' HB1' ' CD ' ' A' ' 2' ' ' LYS . . . -97.1 130.07 44.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.56 125.88 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -105.35 -163.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.449 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -97.74 -64.02 1.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.954 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -173.95 36.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ARG . 0.6 OUTLIER 85.59 63.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.08 . . . . 0.0 109.266 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 17.1 mtp -115.76 31.55 6.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 38.22 78.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.955 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -136.49 21.3 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.8 m -97.96 150.24 21.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.34 -20.3 28.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 108.311 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.488 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.7 p -94.52 -68.4 0.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.43 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.488 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.06 -110.83 1.12 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.445 1.091 . . . . 0.0 110.957 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.421 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.9 m -135.93 178.72 6.83 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 0.759 . . . . 0.0 110.065 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.3 t -55.68 145.6 23.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 108.281 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.472 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 48.7 mtp180 -143.87 88.07 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.81 25.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.79 -11.67 60.93 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttt -118.07 130.32 56.08 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.499 0.764 . . . . 0.0 109.367 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.08 149.51 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.472 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.305 -1.118 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.504 0 CA-C-O 118.899 -0.572 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.464 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.2 OUTLIER -120.33 164.02 16.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -79.87 134.21 13.34 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.479 1.112 . . . . 0.0 111.006 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.411 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.1 OUTLIER -39.77 123.95 1.64 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 0.778 . . . . 0.0 109.269 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 102.36 10.18 39.51 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.452 1.095 . . . . 0.0 110.979 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -98.51 125.41 43.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 12.1 pttt -43.78 127.21 5.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -115.43 -163.77 0.91 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 108.335 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.442 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -117.21 -173.17 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.02 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.447 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 3.5 tmt_? -37.88 -56.45 1.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 110.254 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.447 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 0.1 OUTLIER 174.53 104.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.416 ' O ' ' C ' ' A' ' 13' ' ' TYR . 26.1 mtp -146.7 17.22 1.28 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 111.011 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.416 ' C ' ' O ' ' A' ' 12' ' ' MET . 53.8 m-85 36.19 83.95 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.464 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -125.94 24.21 7.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.36 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.424 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -98.08 149.84 22.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 108.39 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.43 -20.12 28.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 108.296 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' THR . . . . . . . . . . . . . 69.9 p -89.26 -65.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 110.359 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -149.69 -113.84 0.68 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -112.15 -158.56 0.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 0.794 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -87.16 155.92 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.454 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 24.9 mtp180 -145.33 88.8 1.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.49 27.65 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.994 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.53 -4.8 69.91 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -120.17 128.84 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.472 ' O ' ' N ' ' A' ' 5' ' ' GLY . 2.8 m -44.88 147.37 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.454 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.825 0 N-CA-C 110.273 -1.131 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.463 0 CA-C-O 118.846 -0.597 . . . . 0.0 109.789 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.467 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.6 OUTLIER -123.33 150.31 43.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -67.46 131.96 29.75 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.468 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.3 OUTLIER -40.12 126.91 2.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.409 0.711 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.39 7.65 48.51 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -96.27 131.73 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 0.731 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -52.26 128.88 26.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.445 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.43 -163.79 0.87 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.276 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.445 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -94.8 -53.73 3.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.931 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -176.53 -50.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.278 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -174.92 57.88 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 31.3 mtp -107.91 20.05 19.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 0.0 111.027 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.488 ' CD1' ' OG ' ' A' ' 19' ' ' SER . 98.1 m-85 37.83 84.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.949 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -135.98 23.15 3.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.248 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.418 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 6.1 m -97.62 150.4 21.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.84 -20.39 29.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.468 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 35.2 p -92.62 -67.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.396 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.459 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -140.54 -110.4 0.85 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.488 ' OG ' ' CD1' ' A' ' 13' ' ' TYR . 0.5 OUTLIER -127.89 -171.85 2.54 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.511 0.771 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.0 t -67.94 150.13 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.327 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.467 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 28.0 mtp180 -145.22 89.27 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.48 23.81 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.958 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.78 -9.65 60.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.427 1.079 . . . . 0.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -118.39 132.98 56.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.464 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -49.52 147.8 3.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 108.258 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.467 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.237 -1.145 . . . . 0.0 110.237 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.474 0 CA-C-O 118.851 -0.595 . . . . 0.0 109.754 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -122.28 150.44 42.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -65.46 134.1 35.83 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.549 1.156 . . . . 0.0 111.037 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.462 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.68 141.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 0.763 . . . . 0.0 109.313 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.84 11.94 83.3 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.522 1.139 . . . . 0.0 111.038 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.408 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -94.76 133.21 38.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 109.242 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -53.4 123.52 12.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 179.894 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -106.01 -165.38 1.09 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -94.22 -48.52 6.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.4 ttt180 179.89 -54.67 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -173.94 60.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.352 179.965 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 41.9 mtp -112.05 19.76 17.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 54.3 m-85 39.57 82.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 111.01 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -131.73 20.64 4.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.411 ' SG ' ' C ' ' A' ' 19' ' ' SER . 3.8 m -95.25 151.84 18.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -84.55 -19.86 32.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.462 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 33.9 p -93.1 -67.59 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 110.462 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.22 -115.18 1.1 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.411 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.7 m -117.09 -164.58 0.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 0.723 . . . . 0.0 110.02 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.4 t -78.17 152.2 32.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 108.309 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.7 mtp180 -141.29 86.32 2.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.621 1.2 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.35 27.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.46 -7.61 63.84 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -119.37 127.75 53.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 0.746 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -46.35 148.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.407 1.067 . . . . 0.0 108.302 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.823 0 N-CA-C 110.313 -1.115 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.483 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.841 -0.6 . . . . 0.0 109.743 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.476 ' N ' ' O ' ' A' ' 14' ' ' ASP . 1.5 mptt -120.75 143.15 48.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.162 . . . . 0.0 109.376 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -61.9 134.92 46.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.472 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 1.5 pttm -39.94 129.98 2.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.39 14.48 57.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -103.71 134.51 46.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.264 -179.943 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.34 124.06 5.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -131.19 173.92 10.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 108.327 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.8 m -80.92 -173.98 4.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.985 -179.932 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.1 mtt180 -73.91 76.5 1.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.1 mm? 54.51 84.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.27 -179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 18.3 mtt -131.96 20.16 4.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 43.98 80.84 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -140.9 20.15 2.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.419 ' SG ' ' C ' ' A' ' 19' ' ' SER . 7.9 m -98.94 151.15 21.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.343 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.483 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.95 -19.9 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.16 . . . . 0.0 108.264 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.472 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 43.7 p -94.99 -68.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.543 1.152 . . . . 0.0 110.487 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.448 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.16 -110.9 1.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.41 1.068 . . . . 0.0 111.018 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.419 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 0.9 OUTLIER -133.38 177.15 7.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 0.746 . . . . 0.0 110.058 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -58.0 147.2 30.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 108.258 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.468 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 25.6 mtp85 -146.39 89.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.22 28.95 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.99 -9.32 72.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -118.34 130.3 55.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 0.806 . . . . 0.0 109.274 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.422 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -50.38 149.05 3.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.468 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.522 0.518 0 N-CA-C 110.29 -1.124 . . . . 0.0 110.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.484 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.523 0 CA-C-O 118.906 -0.569 . . . . 0.0 109.76 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.468 ' HG2' ' CB ' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.96 166.89 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -85.42 137.42 15.35 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.48 1.113 . . . . 0.0 111.051 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.66 125.48 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 0.771 . . . . 0.0 109.312 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 103.38 7.28 43.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.452 1.095 . . . . 0.0 111.052 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.468 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.46 134.05 38.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 0.808 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -53.91 125.11 17.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.453 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -103.17 -163.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.123 . . . . 0.0 108.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.453 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -103.72 -43.86 5.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.948 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 177.56 -48.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 176.62 56.75 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 15.9 mtp -109.13 22.36 15.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 17.2 m-85 38.08 84.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 110.987 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -131.45 20.64 4.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.348 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.419 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.5 m -97.04 146.73 24.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.375 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.484 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.77 -20.36 29.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.14 . . . . 0.0 108.334 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.484 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.9 p -92.97 -67.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.484 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.83 -112.44 1.25 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.521 1.138 . . . . 0.0 110.945 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 26' ' ' GLY . 41.7 m -137.02 178.41 7.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 0.773 . . . . 0.0 110.011 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 8.6 t -55.19 143.4 27.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 108.326 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -143.44 88.69 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.291 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.56 26.88 1.41 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.104 . . . . 0.0 110.075 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.77 -11.35 64.52 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.483 1.114 . . . . 0.0 111.089 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -118.62 130.68 56.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.284 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -47.48 150.64 0.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.545 0 N-CA-C 110.312 -1.115 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.718 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.479 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -122.57 163.58 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -80.03 135.61 15.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.85 127.6 2.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 0.765 . . . . 0.0 109.259 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.24 10.99 53.62 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.13 137.71 37.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 0.742 . . . . 0.0 109.241 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.24 124.0 10.75 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -132.27 171.43 13.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 108.368 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -80.57 179.47 7.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 0.0 109.934 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.76 -47.7 2.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 171.05 86.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 20.2 mtp -123.04 23.55 9.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 69.5 m-85 42.41 78.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.479 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.7 OUTLIER -129.56 20.53 5.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.427 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -100.34 148.41 24.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.83 -20.1 28.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.089 . . . . 0.0 108.254 -179.899 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 30.7 p -93.13 -67.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.43 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.29 -110.99 1.07 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.415 1.072 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 26' ' ' GLY . 5.1 m -133.74 -179.39 5.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.978 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -60.27 147.6 39.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 108.283 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.47 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 42.9 mtp180 -147.15 90.17 1.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 28.8 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.13 -7.41 76.1 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttp -120.72 129.7 53.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 0.757 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.35 148.96 1.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.143 . . . . 0.0 108.317 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.47 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.834 0 N-CA-C 110.309 -1.116 . . . . 0.0 110.309 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.487 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.501 0 CA-C-O 118.928 -0.558 . . . . 0.0 109.751 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.4 OUTLIER -123.74 155.13 38.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.264 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.409 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.1 134.1 22.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.562 1.164 . . . . 0.0 110.924 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.468 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.99 132.55 1.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.384 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 92.32 10.52 60.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HD2' ' A' ' 2' ' ' LYS . . . -98.08 125.07 42.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 109.332 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.55 126.47 4.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.443 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -115.42 -163.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 108.286 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.443 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -114.59 -173.41 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 110.025 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.41 ' C ' ' O ' ' A' ' 9' ' ' SER . 0.3 OUTLIER -38.11 -59.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 177.24 102.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.419 ' O ' ' C ' ' A' ' 13' ' ' TYR . 19.2 mtt -145.4 16.97 1.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.956 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.419 ' C ' ' O ' ' A' ' 12' ' ' MET . 85.7 m-85 36.42 83.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.466 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -125.79 25.0 6.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.366 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.408 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.2 m -96.51 151.1 19.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.487 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.56 -19.89 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.298 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.468 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 43.6 p -90.89 -67.59 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.436 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.58 -113.59 0.84 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.098 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -113.68 -160.44 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.014 179.898 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.63 154.77 21.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 108.312 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -145.54 89.84 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 110.343 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.4 29.34 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.45 -3.74 79.37 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.048 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.8 OUTLIER -120.92 127.26 51.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.508 0.769 . . . . 0.0 109.265 -179.919 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.8 m -44.32 148.59 0.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 108.281 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.401 ' O ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.557 0 N-CA-C 110.274 -1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.493 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.0 OUTLIER . . . . . 0 N--CA 1.449 -0.497 0 CA-C-O 118.911 -0.566 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.478 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.57 160.87 22.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.372 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.99 134.94 15.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.025 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.439 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.77 128.31 2.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 95.33 11.73 55.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.13 141.88 31.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 0.764 . . . . 0.0 109.306 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 123.88 13.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.8 p -136.74 166.2 24.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 108.289 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' LEU . 1.7 m -82.99 -175.66 5.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.955 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.501 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -38.33 -30.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.271 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.501 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 0.2 OUTLIER 176.68 -96.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.264 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.434 ' O ' ' C ' ' A' ' 13' ' ' TYR . 37.9 mtp 58.69 14.72 3.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.434 ' C ' ' O ' ' A' ' 12' ' ' MET . 60.5 m-85 34.61 80.42 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.478 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER -123.24 18.74 9.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 5.6 m -100.3 148.05 25.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.493 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.78 -20.33 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 108.332 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.439 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 70.0 p -91.53 -64.62 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.467 179.907 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -143.45 -109.99 0.72 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' N ' ' A' ' 26' ' ' GLY . 74.5 m -129.52 -178.08 4.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 0.757 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 t -64.88 149.11 50.14 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.152 . . . . 0.0 108.217 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.468 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 19.6 mtp85 -146.93 90.79 1.94 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.497 1.123 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.9 29.39 1.43 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.532 1.145 . . . . 0.0 110.025 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.06 -6.33 78.9 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.427 1.08 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 21' ' ' ARG . 7.9 mttt -120.65 130.08 53.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.34 148.48 2.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 108.304 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.468 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.571 0 N-CA-C 110.279 -1.128 . . . . 0.0 110.279 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.484 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.494 0 CA-C-O 118.831 -0.604 . . . . 0.0 109.809 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -124.45 144.16 50.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -64.79 136.62 38.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.931 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.19 126.84 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.471 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.54 7.81 47.7 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.448 1.092 . . . . 0.0 111.027 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.435 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.42 132.39 40.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 0.755 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -54.19 128.68 32.05 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.448 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -111.57 -163.74 0.87 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.567 1.167 . . . . 0.0 108.308 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.448 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -98.22 -45.32 6.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 110.037 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 178.25 -52.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 1.133 . . . . 0.0 110.347 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -176.48 57.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.318 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 19.9 mtt -106.56 22.07 16.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.568 1.167 . . . . 0.0 111.029 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 96.5 m-85 37.88 84.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -136.26 23.26 3.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.577 1.173 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.4 m -96.86 150.36 20.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.484 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.62 -20.53 27.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 108.234 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.454 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 40.0 p -93.31 -68.01 0.83 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.402 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.454 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -137.57 -110.11 0.96 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.56 1.163 . . . . 0.0 111.054 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' GLY . 74.0 m -131.73 -178.27 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 0.787 . . . . 0.0 110.021 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -62.33 149.47 42.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 108.287 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 24' ' ' LYS . 12.4 mtt180 -150.39 93.59 2.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 110.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.24 27.29 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 109.973 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.71 -7.39 77.22 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.946 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -121.19 134.75 55.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 0.744 . . . . 0.0 109.352 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.471 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -50.9 148.35 4.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.57 1.169 . . . . 0.0 108.277 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.573 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.482 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.449 -0.509 0 CA-C-O 118.86 -0.59 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.465 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.32 146.93 46.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.333 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -63.29 132.77 42.29 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.483 1.115 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.477 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.03 132.49 1.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 0.787 . . . . 0.0 109.284 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 88.18 14.72 61.85 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -102.07 125.5 48.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.5 tptm -42.34 123.7 2.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -111.19 -164.01 0.89 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.46 ' O ' ' N ' ' A' ' 11' ' ' LEU . 1.7 m -112.56 -172.82 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.021 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -65.91 71.36 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.46 ' N ' ' O ' ' A' ' 9' ' ' SER . 1.1 tm? 53.71 97.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.254 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.413 ' O ' ' C ' ' A' ' 13' ' ' TYR . 4.3 mtt -145.14 16.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.423 ' CE1' ' CD1' ' A' ' 11' ' ' LEU . 95.9 m-85 36.62 84.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 111.017 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -138.44 27.09 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.415 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 9.1 m -98.67 153.77 18.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 108.312 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.482 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.02 -20.19 27.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.279 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.477 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 43.3 p -92.08 -68.01 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.434 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.51 -111.41 0.72 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.485 1.116 . . . . 0.0 111.056 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.99 -167.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 0.793 . . . . 0.0 109.949 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -77.47 155.17 31.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 108.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.474 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 47.5 mtp180 -140.37 84.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.247 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.61 28.59 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 110.055 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.08 -6.25 63.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -120.11 125.42 48.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.395 0.703 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.409 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -44.65 148.86 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 108.273 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.474 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.218 -0.859 0 N-CA-C 110.245 -1.142 . . . . 0.0 110.245 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.485 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.448 -0.528 0 CA-C-O 118.861 -0.59 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.492 ' N ' ' O ' ' A' ' 14' ' ' ASP . 1.6 tptt -122.0 165.56 15.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -81.55 135.03 13.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.47 ' CG ' HG23 ' A' ' 17' ' ' THR . 2.9 pttt -39.7 123.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.53 11.26 38.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.69 140.35 34.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -54.48 121.29 8.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.17 -173.28 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -79.45 -69.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.43 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -171.56 51.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.7 mtt -105.41 19.39 20.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.958 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.413 ' CD1' ' OG ' ' A' ' 19' ' ' SER . 24.4 m-85 40.7 59.19 2.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.492 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.1 p-10 -110.51 17.4 20.8 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.433 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -100.5 147.66 25.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 108.267 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.485 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.19 -19.94 27.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 31.7 p -93.76 -68.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 110.378 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.475 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.11 -111.52 1.22 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.1 m -136.78 177.28 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 0.792 . . . . 0.0 109.987 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.9 t -55.36 145.28 22.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.297 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.469 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 50.6 mtp180 -143.35 86.55 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.89 27.89 1.61 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.054 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.94 -11.3 64.21 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.46 1.1 . . . . 0.0 111.034 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.0 mtmt -117.74 128.44 54.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 0.798 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.461 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -47.75 149.84 1.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.4 1.062 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.469 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.548 0 N-CA-C 110.25 -1.14 . . . . 0.0 110.25 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.483 0 CA-C-O 118.873 -0.584 . . . . 0.0 109.746 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . 3.4 tttt -126.56 131.03 51.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -50.93 135.47 30.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.431 ' HG2' ' N ' ' A' ' 5' ' ' GLY . 0.1 OUTLIER -40.05 140.47 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.287 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.431 ' N ' ' HG2' ' A' ' 4' ' ' LYS . . . 81.7 12.2 81.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.461 1.101 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.41 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -100.43 131.97 46.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.66 125.93 4.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.6 p -138.56 171.99 13.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 108.239 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -79.76 176.37 9.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.97 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -53.58 1.74 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 179.16 81.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 8.1 mtt -118.75 26.62 9.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 111.026 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 75.5 m-85 39.38 79.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 110.931 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.6 OUTLIER -134.47 23.67 3.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.431 ' SG ' ' C ' ' A' ' 19' ' ' SER . 14.8 m -101.97 150.39 23.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.568 1.168 . . . . 0.0 108.259 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.3 -19.83 29.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 108.343 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 45.5 p -94.81 -68.68 0.79 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.425 1.078 . . . . 0.0 110.374 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.68 -108.91 0.92 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.448 1.092 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.431 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 17.3 m -131.86 -177.65 4.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 110.052 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.11 148.27 51.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.367 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.447 ' NH1' ' HB3' ' A' ' 21' ' ' ARG . 15.7 mtp-105 -151.03 94.37 2.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.67 29.68 1.09 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.57 -4.15 86.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -122.63 128.21 50.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 0.803 . . . . 0.0 109.342 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.0 149.65 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 108.31 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.414 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--O 1.218 -0.878 0 N-CA-C 110.214 -1.155 . . . . 0.0 110.214 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.462 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.762 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.8 OUTLIER -119.72 151.51 38.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.463 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -65.91 134.0 34.59 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.487 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 137.07 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 0.792 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.81 16.01 76.23 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.48 1.113 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.463 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -101.84 140.72 35.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.58 123.82 8.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.7 p -135.37 174.49 10.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 108.208 -179.907 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -79.91 173.41 12.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.998 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.48 -56.29 2.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 110.23 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -172.41 77.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.26 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.9 mtt -118.23 18.68 13.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 41.72 84.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER -135.83 20.02 3.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.941 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.424 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.5 m -98.08 151.56 20.23 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.558 1.162 . . . . 0.0 108.309 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.39 -19.97 30.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 108.338 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.487 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 44.4 p -94.02 -67.44 0.86 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.368 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.67 -114.08 1.2 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 38.2 m -125.17 -175.45 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.4 0.706 . . . . 0.0 109.993 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.43 150.25 47.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 108.263 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.5 mtt180 -148.83 92.23 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.406 1.066 . . . . 0.0 110.331 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.9 27.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.052 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.96 -5.26 78.93 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.435 1.085 . . . . 0.0 110.995 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.7 mtpp -120.31 130.84 54.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.736 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.9 m -51.73 146.11 8.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 108.252 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.558 0 N-CA-C 110.261 -1.135 . . . . 0.0 110.261 179.99 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.515 0 CA-C-O 118.914 -0.565 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.47 ' N ' ' O ' ' A' ' 14' ' ' ASP . 11.4 tptt -121.16 156.78 31.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.65 132.84 20.61 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.546 1.153 . . . . 0.0 111.025 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.428 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.81 126.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 0.755 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 96.49 13.39 48.09 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.459 1.099 . . . . 0.0 111.05 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -100.1 138.09 37.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.295 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.36 123.56 7.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.8 p -136.84 171.47 14.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 108.315 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.8 m -79.91 174.96 11.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.88 -57.01 1.29 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.468 1.105 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -170.92 85.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.8 mtm -120.3 18.62 12.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.596 ' CE1' ' OG ' ' A' ' 19' ' ' SER . 56.1 m-85 39.22 74.11 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.954 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.47 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.8 OUTLIER -126.55 19.13 7.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.133 . . . . 0.0 109.3 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.412 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -97.42 150.68 20.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 0.0 108.336 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.27 -20.07 30.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.244 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.499 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 26.2 p -94.03 -68.03 0.82 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.431 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.499 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.56 -113.97 1.29 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.517 1.135 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.596 ' OG ' ' CE1' ' A' ' 13' ' ' TYR . 40.8 m -128.82 -177.57 4.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.974 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.03 150.48 48.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 108.327 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 89.6 mtt180 -156.09 97.78 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.53 23.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.983 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 90.13 -2.64 81.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.524 1.14 . . . . 0.0 110.982 179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.22 129.73 51.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.467 0.745 . . . . 0.0 109.264 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.13 145.14 4.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.314 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' A' ' 25' ' ' CYS . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.302 -1.119 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.499 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.49 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.782 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.473 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.46 155.59 33.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -69.47 131.66 24.5 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.476 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.74 128.59 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.412 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.55 15.39 55.16 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -99.01 136.25 39.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 109.301 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.53 130.46 35.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.411 1.069 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.451 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.91 -163.43 0.85 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 108.35 179.924 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.451 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -119.32 70.21 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.993 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 72.12 -62.45 0.46 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.319 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 176.21 101.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 13.7 mtt -143.2 24.79 1.77 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 36.8 m-85 37.78 84.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.473 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -138.87 24.6 2.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.407 ' SG ' ' C ' ' A' ' 19' ' ' SER . 5.0 m -95.85 152.05 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.499 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.87 -20.49 29.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 108.297 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.476 ' CG2' ' HB3' ' A' ' 4' ' ' LYS . 39.2 p -93.37 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 110.373 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.443 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.0 -113.25 1.16 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 50.8 m -126.29 -176.81 3.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 0.752 . . . . 0.0 109.939 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -67.16 153.57 43.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.47 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 7.5 mtp-105 -154.94 96.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.88 25.76 1.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.81 -4.88 79.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.524 1.14 . . . . 0.0 111.044 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -122.67 138.9 54.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 0.747 . . . . 0.0 109.33 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.412 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.3 m -56.21 145.02 27.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 108.261 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.47 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.192 -1.163 . . . . 0.0 110.192 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.487 0 CA-C-O 118.865 -0.588 . . . . 0.0 109.78 . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.485 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -124.51 166.5 15.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.248 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -84.47 138.54 17.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.157 . . . . 0.0 110.933 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -39.83 122.92 1.51 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 109.255 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 108.1 5.38 32.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.43 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -91.9 138.74 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.88 128.62 27.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.238 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.0 p -153.75 172.34 17.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 108.369 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.42 ' O ' ' C ' ' A' ' 10' ' ' ARG . 1.8 m -91.02 172.88 8.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.989 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.42 ' C ' ' O ' ' A' ' 9' ' ' SER . 1.0 OUTLIER -37.24 -64.99 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.3 mp -96.94 -112.37 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.407 ' O ' ' N ' ' A' ' 14' ' ' ASP . 29.5 mtp 45.69 88.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.044 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -68.8 56.74 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -89.13 16.03 7.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.248 -179.953 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.421 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.3 m -96.67 146.91 24.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 108.293 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.0 -19.94 31.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 108.333 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.0 p -91.31 -66.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.388 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.07 -111.52 0.86 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.512 1.132 . . . . 0.0 110.931 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.409 ' O ' ' N ' ' A' ' 26' ' ' GLY . 6.1 m -124.2 -166.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 109.968 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.41 ' CB ' ' O ' ' A' ' 9' ' ' SER . 1.8 t -75.73 150.68 37.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -146.15 91.52 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.59 27.54 1.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.102 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.91 -5.22 75.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.56 1.163 . . . . 0.0 110.992 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.7 mttm -122.49 129.51 52.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.349 179.888 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.1 m -45.59 149.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 108.249 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.542 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' CYS . . . . . 0.49 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.452 0 CA-C-O 118.847 -0.597 . . . . 0.0 109.755 . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.09 157.77 29.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.412 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -70.42 132.6 23.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' LYS . . . . . 0.453 ' HB3' ' CG2' ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.62 134.32 1.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.283 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 84.87 14.72 69.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.88 123.87 42.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 109.356 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -41.21 127.37 2.81 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -118.6 -163.35 0.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 108.313 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' SER . . . . . 0.455 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -110.94 -173.62 2.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ARG . . . . . 0.437 ' NH1' ' HB3' ' A' ' 10' ' ' ARG . 3.7 ptp180 -41.95 -51.26 4.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.293 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.405 ' N ' ' HG3' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 173.78 102.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.337 179.941 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' MET . . . . . 0.431 ' O ' ' C ' ' A' ' 13' ' ' TYR . 4.6 mtt -144.11 15.43 1.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' TYR . . . . . 0.431 ' C ' ' O ' ' A' ' 12' ' ' MET . 85.0 m-85 35.4 83.17 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.408 1.067 . . . . 0.0 110.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -126.53 26.6 6.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' CYS . . . . . 0.403 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -96.26 153.81 17.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' CYS . . . . . 0.49 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.57 -19.85 28.81 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 108.281 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.489 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 28.0 p -91.85 -68.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLY . . . . . 0.489 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -144.33 -116.67 1.11 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.566 1.166 . . . . 0.0 110.969 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.7 m -110.1 -161.04 0.74 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 0.744 . . . . 0.0 109.96 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.87 160.35 19.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 1.172 . . . . 0.0 108.291 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . 0.477 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 65.0 mtp180 -152.06 92.59 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.246 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.54 27.25 1.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.469 1.105 . . . . 0.0 109.958 179.927 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.76 -1.59 75.27 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -122.32 131.13 53.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 0.786 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.74 144.17 3.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 108.318 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLY . . . . . 0.477 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.335 0.511 0 N-CA-C 110.32 -1.112 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.498 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 118.871 -0.585 . . . . 0.0 109.776 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.78 160.44 23.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.402 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.57 131.78 11.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.64 ' CG ' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.06 115.87 0.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 0.787 . . . . 0.0 109.29 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.465 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 110.77 11.4 19.15 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.87 127.08 46.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 ttpt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.268 -179.974 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.419 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -96.99 150.93 20.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 108.355 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.498 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.15 -20.18 29.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 108.282 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.64 HG21 ' CG ' ' A' ' 4' ' ' LYS . 43.5 p -90.63 -67.84 0.82 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.457 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.438 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -146.11 -112.42 0.75 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.04 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.0 OUTLIER -113.71 -160.04 0.71 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.534 0.784 . . . . 0.0 110.013 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -84.13 155.65 22.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.269 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.466 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 29.6 mtp180 -142.43 86.44 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.09 28.14 1.49 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 95.88 -5.32 66.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.556 1.16 . . . . 0.0 110.947 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.3 mttt -120.7 126.66 50.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -43.43 148.72 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.466 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.541 0 N-CA-C 110.214 -1.154 . . . . 0.0 110.214 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.482 0 CA-C-O 118.839 -0.6 . . . . 0.0 109.779 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . 4.0 tptt -122.3 137.59 54.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.432 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -53.57 132.1 43.29 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB2' HG21 ' A' ' 17' ' ' THR . 6.5 ttpp -39.68 142.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 109.252 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 78.96 11.87 84.74 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.554 1.159 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.432 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -96.19 136.83 36.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 0.794 . . . . 0.0 109.227 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.401 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 7.1 mttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 109.289 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -97.3 152.67 18.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 108.323 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.46 -20.39 29.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB2' ' A' ' 4' ' ' LYS . 44.0 p -93.47 -67.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.115 . . . . 0.0 110.391 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.439 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -141.15 -112.73 0.97 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -123.38 -171.98 2.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 0.789 . . . . 0.0 109.96 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.5 t -71.31 148.87 46.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 108.235 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.4 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.9 mtt180 -144.07 89.34 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.92 28.01 1.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 0.0 110.036 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.401 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 94.15 -7.69 72.69 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ARG . 1.2 mttt -118.42 129.01 55.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -48.89 149.57 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.55 0 N-CA-C 110.24 -1.144 . . . . 0.0 110.24 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.49 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.448 0 CA-C-O 118.895 -0.574 . . . . 0.0 109.684 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.537 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.1 OUTLIER -123.03 148.61 45.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -66.65 134.64 32.78 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.475 ' HB3' HG21 ' A' ' 17' ' ' THR . 5.4 pttp -39.76 128.14 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 0.781 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.71 9.82 53.99 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.537 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -97.1 130.07 44.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.438 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.8 m -97.96 150.24 21.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.49 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.34 -20.3 28.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 108.311 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.488 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.7 p -94.52 -68.4 0.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.43 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.488 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.06 -110.83 1.12 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.445 1.091 . . . . 0.0 110.957 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.421 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.9 m -135.93 178.72 6.83 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 0.759 . . . . 0.0 110.065 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.3 t -55.68 145.6 23.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 108.281 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 48.7 mtp180 -143.87 88.07 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.81 25.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.79 -11.67 60.93 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttt -118.07 130.32 56.08 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.499 0.764 . . . . 0.0 109.367 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.08 149.51 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.305 -1.118 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.494 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.504 0 CA-C-O 118.899 -0.572 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.599 ' HD2' ' HB1' ' A' ' 6' ' ' ALA . 0.2 OUTLIER -120.33 164.02 16.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -79.87 134.21 13.34 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.479 1.112 . . . . 0.0 111.006 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.629 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.77 123.95 1.64 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 0.778 . . . . 0.0 109.269 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 102.36 10.18 39.51 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.452 1.095 . . . . 0.0 110.979 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.599 ' HB1' ' HD2' ' A' ' 2' ' ' LYS . . . -98.51 125.41 43.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 12.1 pttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.99 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.464 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.36 -0.608 . . . . 0.0 109.36 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.435 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -98.08 149.84 22.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 108.39 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.494 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.43 -20.12 28.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 108.296 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.629 HG21 ' HB3' ' A' ' 4' ' ' LYS . 69.9 p -89.26 -65.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 110.359 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -149.69 -113.84 0.68 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -112.15 -158.56 0.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 0.794 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -87.16 155.92 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.445 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 24.9 mtp180 -145.33 88.8 1.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.49 27.65 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.994 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.53 -4.8 69.91 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -120.17 128.84 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.472 ' O ' ' N ' ' A' ' 5' ' ' GLY . 2.8 m -44.88 147.37 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.445 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.825 0 N-CA-C 110.273 -1.131 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.5 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.463 0 CA-C-O 118.846 -0.597 . . . . 0.0 109.789 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.505 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.6 OUTLIER -123.33 150.31 43.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -67.46 131.96 29.75 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.3 OUTLIER -40.12 126.91 2.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.409 0.711 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.39 7.65 48.51 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.505 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -96.27 131.73 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 0.731 . . . . 0.0 109.303 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.429 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 6.1 m -97.62 150.4 21.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.5 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.84 -20.39 29.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB3' ' A' ' 4' ' ' LYS . 35.2 p -92.62 -67.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.396 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.459 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -140.54 -110.4 0.85 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -127.89 -171.85 2.54 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.511 0.771 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.0 t -67.94 150.13 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.327 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.465 ' N ' ' O ' ' A' ' 24' ' ' LYS . 28.0 mtp180 -145.22 89.27 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.48 23.81 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.958 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.78 -9.65 60.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.427 1.079 . . . . 0.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -118.39 132.98 56.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.464 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -49.52 147.8 3.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 108.258 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.457 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.237 -1.145 . . . . 0.0 110.237 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.474 0 CA-C-O 118.851 -0.595 . . . . 0.0 109.754 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -122.28 150.44 42.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.431 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -65.46 134.1 35.83 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.549 1.156 . . . . 0.0 111.037 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.761 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.68 141.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 0.763 . . . . 0.0 109.313 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.84 11.94 83.3 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.522 1.139 . . . . 0.0 111.038 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.431 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -94.76 133.21 38.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 109.242 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -95.25 151.84 18.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -84.55 -19.86 32.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.761 HG21 ' HB3' ' A' ' 4' ' ' LYS . 33.9 p -93.1 -67.59 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 110.462 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.22 -115.18 1.1 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.411 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.7 m -117.09 -164.58 0.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 0.723 . . . . 0.0 110.02 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.4 t -78.17 152.2 32.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 108.309 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.7 mtp180 -141.29 86.32 2.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.621 1.2 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.35 27.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.46 -7.61 63.84 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -119.37 127.75 53.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 0.746 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -46.35 148.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.407 1.067 . . . . 0.0 108.302 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.823 0 N-CA-C 110.313 -1.115 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.841 -0.6 . . . . 0.0 109.743 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.487 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.5 mptt -120.75 143.15 48.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.162 . . . . 0.0 109.376 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -61.9 134.92 46.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.636 ' HB3' HG21 ' A' ' 17' ' ' THR . 1.5 pttm -39.94 129.98 2.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.39 14.48 57.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.487 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -103.71 134.51 46.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.264 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.9 m -98.94 151.15 21.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.343 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.95 -19.9 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.16 . . . . 0.0 108.264 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.636 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.7 p -94.99 -68.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.543 1.152 . . . . 0.0 110.487 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.448 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.16 -110.9 1.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.41 1.068 . . . . 0.0 111.018 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.419 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 0.9 OUTLIER -133.38 177.15 7.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 0.746 . . . . 0.0 110.058 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -58.0 147.2 30.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 108.258 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.459 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 25.6 mtp85 -146.39 89.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.22 28.95 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.99 -9.32 72.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -118.34 130.3 55.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 0.806 . . . . 0.0 109.274 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.422 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -50.38 149.05 3.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.459 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.522 0.518 0 N-CA-C 110.29 -1.124 . . . . 0.0 110.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.523 0 CA-C-O 118.906 -0.569 . . . . 0.0 109.76 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.96 166.89 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -85.42 137.42 15.35 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.48 1.113 . . . . 0.0 111.051 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.66 125.48 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 0.771 . . . . 0.0 109.312 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 103.38 7.28 43.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.452 1.095 . . . . 0.0 111.052 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.46 134.05 38.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 0.808 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.5 m -97.04 146.73 24.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.375 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.77 -20.36 29.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.14 . . . . 0.0 108.334 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.484 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.9 p -92.97 -67.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.484 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.83 -112.44 1.25 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.521 1.138 . . . . 0.0 110.945 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 26' ' ' GLY . 41.7 m -137.02 178.41 7.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 0.773 . . . . 0.0 110.011 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 8.6 t -55.19 143.4 27.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 108.326 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -143.44 88.69 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.291 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.56 26.88 1.41 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.104 . . . . 0.0 110.075 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.77 -11.35 64.52 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.483 1.114 . . . . 0.0 111.089 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -118.62 130.68 56.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.284 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -47.48 150.64 0.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.545 0 N-CA-C 110.312 -1.115 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.718 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.492 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.57 163.58 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -80.03 135.61 15.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.423 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 127.6 2.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 0.765 . . . . 0.0 109.259 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.24 10.99 53.62 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.492 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 137.71 37.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 0.742 . . . . 0.0 109.241 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.479 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -100.34 148.41 24.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.83 -20.1 28.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.089 . . . . 0.0 108.254 -179.899 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 30.7 p -93.13 -67.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.43 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.29 -110.99 1.07 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.415 1.072 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 26' ' ' GLY . 5.1 m -133.74 -179.39 5.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.978 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -60.27 147.6 39.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 108.283 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.46 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 42.9 mtp180 -147.15 90.17 1.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 28.8 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.13 -7.41 76.1 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttp -120.72 129.7 53.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 0.757 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.35 148.96 1.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.143 . . . . 0.0 108.317 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.46 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.834 0 N-CA-C 110.309 -1.116 . . . . 0.0 110.309 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.501 0 CA-C-O 118.928 -0.558 . . . . 0.0 109.751 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.4 OUTLIER -123.74 155.13 38.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.264 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.409 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.1 134.1 22.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.562 1.164 . . . . 0.0 110.924 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.76 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.99 132.55 1.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.384 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 92.32 10.52 60.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HD2' ' A' ' 2' ' ' LYS . . . -98.08 125.07 42.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 109.332 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.466 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.366 -0.605 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.2 m -96.51 151.1 19.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.56 -19.89 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.298 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.76 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.6 p -90.89 -67.59 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.436 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.58 -113.59 0.84 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.098 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -113.68 -160.44 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.014 179.898 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.63 154.77 21.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 108.312 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -145.54 89.84 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 110.343 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.4 29.34 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.45 -3.74 79.37 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.048 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.8 OUTLIER -120.92 127.26 51.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.508 0.769 . . . . 0.0 109.265 -179.919 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.8 m -44.32 148.59 0.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 108.281 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.401 ' O ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.557 0 N-CA-C 110.274 -1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.0 OUTLIER . . . . . 0 N--CA 1.449 -0.497 0 CA-C-O 118.911 -0.566 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.478 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.57 160.87 22.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.372 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.99 134.94 15.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.025 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.644 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.77 128.31 2.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 95.33 11.73 55.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.438 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 141.88 31.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 0.764 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.478 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 5.6 m -100.3 148.05 25.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.78 -20.33 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 108.332 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.644 HG21 ' HB3' ' A' ' 4' ' ' LYS . 70.0 p -91.53 -64.62 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.467 179.907 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -143.45 -109.99 0.72 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' N ' ' A' ' 26' ' ' GLY . 74.5 m -129.52 -178.08 4.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 0.757 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 t -64.88 149.11 50.14 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.152 . . . . 0.0 108.217 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.458 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 19.6 mtp85 -146.93 90.79 1.94 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.497 1.123 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.9 29.39 1.43 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.532 1.145 . . . . 0.0 110.025 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.06 -6.33 78.9 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.427 1.08 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 21' ' ' ARG . 7.9 mttt -120.65 130.08 53.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.34 148.48 2.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 108.304 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.458 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.571 0 N-CA-C 110.279 -1.128 . . . . 0.0 110.279 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.494 0 CA-C-O 118.831 -0.604 . . . . 0.0 109.809 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.45 144.16 50.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -64.79 136.62 38.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.931 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.19 126.84 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.471 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.54 7.81 47.7 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.448 1.092 . . . . 0.0 111.027 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -95.42 132.39 40.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 0.755 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.8 tttt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.437 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.4 m -96.86 150.36 20.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.62 -20.53 27.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 108.234 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.454 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 40.0 p -93.31 -68.01 0.83 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.402 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.454 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -137.57 -110.11 0.96 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.56 1.163 . . . . 0.0 111.054 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' GLY . 74.0 m -131.73 -178.27 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 0.787 . . . . 0.0 110.021 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -62.33 149.47 42.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 108.287 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 24' ' ' LYS . 12.4 mtt180 -150.39 93.59 2.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 110.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.24 27.29 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 109.973 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.71 -7.39 77.22 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.946 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -121.19 134.75 55.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 0.744 . . . . 0.0 109.352 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.471 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -50.9 148.35 4.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.57 1.169 . . . . 0.0 108.277 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.573 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.449 -0.509 0 CA-C-O 118.86 -0.59 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.465 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.32 146.93 46.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.333 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -63.29 132.77 42.29 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.483 1.115 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.738 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.03 132.49 1.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 0.787 . . . . 0.0 109.284 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 88.18 14.72 61.85 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -102.07 125.5 48.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.5 tptm . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 179.996 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 9.1 m -98.67 153.77 18.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 108.312 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.02 -20.19 27.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.279 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.738 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.3 p -92.08 -68.01 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.434 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.51 -111.41 0.72 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.485 1.116 . . . . 0.0 111.056 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.99 -167.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 0.793 . . . . 0.0 109.949 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -77.47 155.17 31.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 108.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.465 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 47.5 mtp180 -140.37 84.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.247 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.61 28.59 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 110.055 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.08 -6.25 63.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -120.11 125.42 48.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.395 0.703 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.409 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -44.65 148.86 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 108.273 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.465 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.218 -0.859 0 N-CA-C 110.245 -1.142 . . . . 0.0 110.245 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.489 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.448 -0.528 0 CA-C-O 118.861 -0.59 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.517 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.6 tptt -122.0 165.56 15.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -81.55 135.03 13.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.461 ' CG ' HG21 ' A' ' 17' ' ' THR . 2.9 pttt -39.7 123.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.53 11.26 38.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.517 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.69 140.35 34.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 179.93 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.492 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.1 p-10 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.444 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -100.5 147.66 25.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 108.267 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.489 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.19 -19.94 27.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 31.7 p -93.76 -68.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 110.378 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.475 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.11 -111.52 1.22 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.1 m -136.78 177.28 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 0.792 . . . . 0.0 109.987 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.9 t -55.36 145.28 22.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.297 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 50.6 mtp180 -143.35 86.55 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.89 27.89 1.61 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.054 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.94 -11.3 64.21 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.46 1.1 . . . . 0.0 111.034 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.0 mtmt -117.74 128.44 54.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 0.798 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.461 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -47.75 149.84 1.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.4 1.062 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.548 0 N-CA-C 110.25 -1.14 . . . . 0.0 110.25 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.493 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.483 0 CA-C-O 118.873 -0.584 . . . . 0.0 109.746 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . 3.4 tttt -126.56 131.03 51.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -50.93 135.47 30.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 5' ' ' GLY . 0.1 OUTLIER -40.05 140.47 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.287 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . . . 81.7 12.2 81.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.461 1.101 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.41 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -100.43 131.97 46.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.431 ' SG ' ' C ' ' A' ' 19' ' ' SER . 14.8 m -101.97 150.39 23.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.568 1.168 . . . . 0.0 108.259 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.493 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.3 -19.83 29.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 108.343 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 45.5 p -94.81 -68.68 0.79 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.425 1.078 . . . . 0.0 110.374 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.68 -108.91 0.92 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.448 1.092 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.431 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 17.3 m -131.86 -177.65 4.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 110.052 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.11 148.27 51.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.367 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.448 ' NH1' ' HB3' ' A' ' 21' ' ' ARG . 15.7 mtp-105 -151.03 94.37 2.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.67 29.68 1.09 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.57 -4.15 86.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -122.63 128.21 50.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 0.803 . . . . 0.0 109.342 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.0 149.65 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 108.31 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.414 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--O 1.218 -0.878 0 N-CA-C 110.214 -1.155 . . . . 0.0 110.214 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.462 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.762 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.8 OUTLIER -119.72 151.51 38.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.463 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -65.91 134.0 34.59 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.706 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 137.07 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 0.792 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.81 16.01 76.23 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.48 1.113 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.463 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -101.84 140.72 35.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.424 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.5 m -98.08 151.56 20.23 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.558 1.162 . . . . 0.0 108.309 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.39 -19.97 30.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 108.338 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.706 HG21 ' HB3' ' A' ' 4' ' ' LYS . 44.4 p -94.02 -67.44 0.86 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.368 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.67 -114.08 1.2 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 38.2 m -125.17 -175.45 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.4 0.706 . . . . 0.0 109.993 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.43 150.25 47.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 108.263 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.5 mtt180 -148.83 92.23 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.406 1.066 . . . . 0.0 110.331 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.9 27.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.052 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.96 -5.26 78.93 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.435 1.085 . . . . 0.0 110.995 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.7 mtpp -120.31 130.84 54.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.736 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.9 m -51.73 146.11 8.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 108.252 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.558 0 N-CA-C 110.261 -1.135 . . . . 0.0 110.261 179.99 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.515 0 CA-C-O 118.914 -0.565 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.47 ' N ' ' O ' ' A' ' 14' ' ' ASP . 11.4 tptt -121.16 156.78 31.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.65 132.84 20.61 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.546 1.153 . . . . 0.0 111.025 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.656 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.81 126.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 0.755 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 96.49 13.39 48.09 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.459 1.099 . . . . 0.0 111.05 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.45 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -100.1 138.09 37.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.47 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -97.42 150.68 20.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 0.0 108.336 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.27 -20.07 30.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.244 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.656 HG21 ' HB3' ' A' ' 4' ' ' LYS . 26.2 p -94.03 -68.03 0.82 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.431 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.499 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.56 -113.97 1.29 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.517 1.135 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.409 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 40.8 m -128.82 -177.57 4.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.974 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.03 150.48 48.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 108.327 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 89.6 mtt180 -156.09 97.78 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.53 23.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.983 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLY . . . . . 0.4 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 90.13 -2.64 81.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.524 1.14 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.22 129.73 51.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.467 0.745 . . . . 0.0 109.264 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.13 145.14 4.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.314 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' A' ' 25' ' ' CYS . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.302 -1.119 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.503 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.49 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.782 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.498 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.46 155.59 33.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -69.47 131.66 24.5 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.696 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.74 128.59 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.55 15.39 55.16 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.498 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.01 136.25 39.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.411 1.069 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.473 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.407 ' SG ' ' C ' ' A' ' 19' ' ' SER . 5.0 m -95.85 152.05 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.503 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.87 -20.49 29.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 108.297 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.696 HG21 ' HB3' ' A' ' 4' ' ' LYS . 39.2 p -93.37 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 110.373 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.443 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.0 -113.25 1.16 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 50.8 m -126.29 -176.81 3.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 0.752 . . . . 0.0 109.939 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -67.16 153.57 43.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.487 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 7.5 mtp-105 -154.94 96.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.88 25.76 1.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.81 -4.88 79.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.524 1.14 . . . . 0.0 111.044 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -122.67 138.9 54.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 0.747 . . . . 0.0 109.33 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.466 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.3 m -56.21 145.02 27.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 108.261 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.487 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.192 -1.163 . . . . 0.0 110.192 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.487 0 CA-C-O 118.865 -0.588 . . . . 0.0 109.78 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.559 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.51 166.5 15.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.248 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -84.47 138.54 17.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.157 . . . . 0.0 110.933 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -39.83 122.92 1.51 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 109.255 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 5' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 108.1 5.38 32.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.559 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -91.9 138.74 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.238 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.3 m -96.67 146.91 24.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 108.293 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.0 -19.94 31.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 108.333 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.0 p -91.31 -66.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.388 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.07 -111.52 0.86 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.512 1.132 . . . . 0.0 110.931 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.409 ' O ' ' N ' ' A' ' 26' ' ' GLY . 6.1 m -124.2 -166.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 109.968 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -75.73 150.68 37.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -146.15 91.52 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.59 27.54 1.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.102 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.91 -5.22 75.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.56 1.163 . . . . 0.0 110.992 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.7 mttm -122.49 129.51 52.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.349 179.888 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.1 m -45.59 149.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 108.249 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.542 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.452 0 CA-C-O 118.847 -0.597 . . . . 0.0 109.755 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.09 157.77 29.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLY . . . . . 0.412 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -70.42 132.6 23.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' LYS . . . . . 0.75 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.62 134.32 1.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.283 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 84.87 14.72 69.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.88 123.87 42.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 109.356 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 14' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -96.26 153.81 17.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.57 -19.85 28.81 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 108.281 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' THR . . . . . 0.75 HG21 ' HB3' ' A' ' 4' ' ' LYS . 28.0 p -91.85 -68.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLY . . . . . 0.489 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -144.33 -116.67 1.11 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.566 1.166 . . . . 0.0 110.969 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.7 m -110.1 -161.04 0.74 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 0.744 . . . . 0.0 109.96 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.87 160.35 19.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 1.172 . . . . 0.0 108.291 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.49 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 65.0 mtp180 -152.06 92.59 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.246 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.54 27.25 1.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.469 1.105 . . . . 0.0 109.958 179.927 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.76 -1.59 75.27 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -122.32 131.13 53.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 0.786 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.74 144.17 3.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 108.318 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLY . . . . . 0.49 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.335 0.511 0 N-CA-C 110.32 -1.112 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.498 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 118.871 -0.585 . . . . 0.0 109.776 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.78 160.44 23.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.402 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.57 131.78 11.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.64 ' CG ' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.06 115.87 0.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 0.787 . . . . 0.0 109.29 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.465 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 110.77 11.4 19.15 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.87 127.08 46.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 ttpt -44.79 123.24 3.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.446 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.0 -163.48 0.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 108.321 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.446 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -116.39 -173.25 2.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.988 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.5 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 3.4 ttt180 -38.27 -56.4 1.22 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.157 . . . . 0.0 110.256 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 1.2 tp 174.75 103.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' TYR . 29.7 mtt -144.64 16.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.942 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' MET . 96.3 m-85 36.67 83.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 111.001 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -126.81 24.61 6.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.419 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -96.99 150.93 20.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 108.355 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.498 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.15 -20.18 29.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 108.282 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.64 HG21 ' CG ' ' A' ' 4' ' ' LYS . 43.5 p -90.63 -67.84 0.82 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.457 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.438 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -146.11 -112.42 0.75 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.04 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.0 OUTLIER -113.71 -160.04 0.71 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.534 0.784 . . . . 0.0 110.013 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -84.13 155.65 22.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.269 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.466 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 29.6 mtp180 -142.43 86.44 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.09 28.14 1.49 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 95.88 -5.32 66.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.556 1.16 . . . . 0.0 110.947 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.3 mttt -120.7 126.66 50.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -43.43 148.72 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.466 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.541 0 N-CA-C 110.214 -1.154 . . . . 0.0 110.214 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.482 0 CA-C-O 118.839 -0.6 . . . . 0.0 109.779 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . 4.0 tptt -122.3 137.59 54.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.432 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -53.57 132.1 43.29 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB2' HG21 ' A' ' 17' ' ' THR . 6.5 ttpp -39.68 142.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 109.252 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 78.96 11.87 84.74 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.554 1.159 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.432 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -96.19 136.83 36.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 0.794 . . . . 0.0 109.227 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.401 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 7.1 mttm -55.75 123.94 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 109.289 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -107.07 -164.2 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 108.33 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.428 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -89.82 -53.39 4.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.127 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 177.92 -40.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 174.06 71.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.249 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 25.6 mtp -127.89 24.09 6.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 111.04 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 40.3 m-85 37.77 84.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 111.016 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -137.04 23.33 3.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -97.3 152.67 18.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 108.323 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.46 -20.39 29.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB2' ' A' ' 4' ' ' LYS . 44.0 p -93.47 -67.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.115 . . . . 0.0 110.391 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.439 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -141.15 -112.73 0.97 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -123.38 -171.98 2.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 0.789 . . . . 0.0 109.96 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.5 t -71.31 148.87 46.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 108.235 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.4 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.9 mtt180 -144.07 89.34 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.92 28.01 1.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 0.0 110.036 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.401 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 94.15 -7.69 72.69 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ARG . 1.2 mttt -118.42 129.01 55.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -48.89 149.57 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.55 0 N-CA-C 110.24 -1.144 . . . . 0.0 110.24 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.49 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.448 0 CA-C-O 118.895 -0.574 . . . . 0.0 109.684 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.537 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.1 OUTLIER -123.03 148.61 45.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -66.65 134.64 32.78 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.475 ' HB3' HG21 ' A' ' 17' ' ' THR . 5.4 pttp -39.76 128.14 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 0.781 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.71 9.82 53.99 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.537 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -97.1 130.07 44.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.56 125.88 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -105.35 -163.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.449 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -97.74 -64.02 1.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.954 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -173.95 36.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ARG . 0.6 OUTLIER 85.59 63.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.08 . . . . 0.0 109.266 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 17.1 mtp -115.76 31.55 6.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 38.22 78.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.955 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -136.49 21.3 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.438 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.8 m -97.96 150.24 21.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.49 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.34 -20.3 28.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 108.311 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.488 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.7 p -94.52 -68.4 0.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.43 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.488 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.06 -110.83 1.12 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.445 1.091 . . . . 0.0 110.957 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.421 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.9 m -135.93 178.72 6.83 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 0.759 . . . . 0.0 110.065 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.3 t -55.68 145.6 23.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 108.281 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 48.7 mtp180 -143.87 88.07 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.81 25.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.79 -11.67 60.93 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttt -118.07 130.32 56.08 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.499 0.764 . . . . 0.0 109.367 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.08 149.51 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.305 -1.118 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.494 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.504 0 CA-C-O 118.899 -0.572 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.599 ' HD2' ' HB1' ' A' ' 6' ' ' ALA . 0.2 OUTLIER -120.33 164.02 16.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -79.87 134.21 13.34 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.479 1.112 . . . . 0.0 111.006 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.629 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.77 123.95 1.64 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 0.778 . . . . 0.0 109.269 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 102.36 10.18 39.51 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.452 1.095 . . . . 0.0 110.979 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.599 ' HB1' ' HD2' ' A' ' 2' ' ' LYS . . . -98.51 125.41 43.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 12.1 pttt -43.78 127.21 5.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -115.43 -163.77 0.91 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 108.335 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.442 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -117.21 -173.17 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.02 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.623 ' O ' HD12 ' A' ' 11' ' ' LEU . 3.5 tmt_? -37.88 -56.45 1.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 110.254 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.623 HD12 ' O ' ' A' ' 10' ' ' ARG . 0.1 OUTLIER 174.53 104.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.416 ' O ' ' C ' ' A' ' 13' ' ' TYR . 26.1 mtp -146.7 17.22 1.28 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 111.011 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.416 ' C ' ' O ' ' A' ' 12' ' ' MET . 53.8 m-85 36.19 83.95 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.464 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -125.94 24.21 7.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.36 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.435 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -98.08 149.84 22.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 108.39 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.494 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.43 -20.12 28.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 108.296 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.629 HG21 ' HB3' ' A' ' 4' ' ' LYS . 69.9 p -89.26 -65.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 110.359 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -149.69 -113.84 0.68 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -112.15 -158.56 0.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 0.794 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -87.16 155.92 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.445 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 24.9 mtp180 -145.33 88.8 1.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.49 27.65 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.994 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.53 -4.8 69.91 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -120.17 128.84 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.472 ' O ' ' N ' ' A' ' 5' ' ' GLY . 2.8 m -44.88 147.37 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.445 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.825 0 N-CA-C 110.273 -1.131 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.5 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.463 0 CA-C-O 118.846 -0.597 . . . . 0.0 109.789 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.505 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.6 OUTLIER -123.33 150.31 43.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -67.46 131.96 29.75 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.3 OUTLIER -40.12 126.91 2.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.409 0.711 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.39 7.65 48.51 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.505 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -96.27 131.73 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 0.731 . . . . 0.0 109.303 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -52.26 128.88 26.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.445 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.43 -163.79 0.87 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.276 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.445 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -94.8 -53.73 3.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.931 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -176.53 -50.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.278 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -174.92 57.88 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 31.3 mtp -107.91 20.05 19.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 0.0 111.027 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.488 ' CD1' ' OG ' ' A' ' 19' ' ' SER . 98.1 m-85 37.83 84.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.949 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -135.98 23.15 3.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.248 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.429 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 6.1 m -97.62 150.4 21.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.5 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.84 -20.39 29.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB3' ' A' ' 4' ' ' LYS . 35.2 p -92.62 -67.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.396 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.459 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -140.54 -110.4 0.85 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.488 ' OG ' ' CD1' ' A' ' 13' ' ' TYR . 0.5 OUTLIER -127.89 -171.85 2.54 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.511 0.771 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.0 t -67.94 150.13 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.327 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.465 ' N ' ' O ' ' A' ' 24' ' ' LYS . 28.0 mtp180 -145.22 89.27 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.48 23.81 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.958 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.78 -9.65 60.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.427 1.079 . . . . 0.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -118.39 132.98 56.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.464 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -49.52 147.8 3.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 108.258 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.457 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.237 -1.145 . . . . 0.0 110.237 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.474 0 CA-C-O 118.851 -0.595 . . . . 0.0 109.754 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -122.28 150.44 42.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.431 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -65.46 134.1 35.83 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.549 1.156 . . . . 0.0 111.037 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.761 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.68 141.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 0.763 . . . . 0.0 109.313 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.84 11.94 83.3 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.522 1.139 . . . . 0.0 111.038 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.431 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -94.76 133.21 38.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 109.242 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -53.4 123.52 12.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 179.894 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -106.01 -165.38 1.09 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -94.22 -48.52 6.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.4 ttt180 179.89 -54.67 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.433 ' O ' HD23 ' A' ' 11' ' ' LEU . 0.8 OUTLIER -173.94 60.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.352 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 41.9 mtp -112.05 19.76 17.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 54.3 m-85 39.57 82.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 111.01 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -131.73 20.64 4.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -95.25 151.84 18.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -84.55 -19.86 32.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.761 HG21 ' HB3' ' A' ' 4' ' ' LYS . 33.9 p -93.1 -67.59 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 110.462 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.22 -115.18 1.1 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.411 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.7 m -117.09 -164.58 0.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 0.723 . . . . 0.0 110.02 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.4 t -78.17 152.2 32.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 108.309 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.7 mtp180 -141.29 86.32 2.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.621 1.2 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.35 27.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.46 -7.61 63.84 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -119.37 127.75 53.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 0.746 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -46.35 148.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.407 1.067 . . . . 0.0 108.302 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.823 0 N-CA-C 110.313 -1.115 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.841 -0.6 . . . . 0.0 109.743 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.487 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.5 mptt -120.75 143.15 48.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.162 . . . . 0.0 109.376 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -61.9 134.92 46.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.636 ' HB3' HG21 ' A' ' 17' ' ' THR . 1.5 pttm -39.94 129.98 2.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.39 14.48 57.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.487 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -103.71 134.51 46.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.264 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.34 124.06 5.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -131.19 173.92 10.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 108.327 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.8 m -80.92 -173.98 4.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.985 -179.932 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.1 mtt180 -73.91 76.5 1.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.406 ' HA ' HD13 ' A' ' 11' ' ' LEU . 4.1 mm? 54.51 84.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 18.3 mtt -131.96 20.16 4.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 43.98 80.84 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -140.9 20.15 2.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.9 m -98.94 151.15 21.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.343 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.95 -19.9 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.16 . . . . 0.0 108.264 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.636 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.7 p -94.99 -68.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.543 1.152 . . . . 0.0 110.487 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.448 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.16 -110.9 1.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.41 1.068 . . . . 0.0 111.018 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.419 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 0.9 OUTLIER -133.38 177.15 7.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 0.746 . . . . 0.0 110.058 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -58.0 147.2 30.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 108.258 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.459 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 25.6 mtp85 -146.39 89.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.22 28.95 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.99 -9.32 72.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -118.34 130.3 55.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 0.806 . . . . 0.0 109.274 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.422 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -50.38 149.05 3.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.459 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.522 0.518 0 N-CA-C 110.29 -1.124 . . . . 0.0 110.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.523 0 CA-C-O 118.906 -0.569 . . . . 0.0 109.76 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.96 166.89 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -85.42 137.42 15.35 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.48 1.113 . . . . 0.0 111.051 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.66 125.48 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 0.771 . . . . 0.0 109.312 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 103.38 7.28 43.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.452 1.095 . . . . 0.0 111.052 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.46 134.05 38.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 0.808 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -53.91 125.11 17.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.453 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -103.17 -163.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.123 . . . . 0.0 108.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.453 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -103.72 -43.86 5.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.948 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 177.56 -48.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 176.62 56.75 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 15.9 mtp -109.13 22.36 15.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 17.2 m-85 38.08 84.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 110.987 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -131.45 20.64 4.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.348 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.5 m -97.04 146.73 24.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.375 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.77 -20.36 29.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.14 . . . . 0.0 108.334 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.484 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.9 p -92.97 -67.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.484 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.83 -112.44 1.25 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.521 1.138 . . . . 0.0 110.945 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 26' ' ' GLY . 41.7 m -137.02 178.41 7.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 0.773 . . . . 0.0 110.011 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 8.6 t -55.19 143.4 27.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 108.326 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -143.44 88.69 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.291 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.56 26.88 1.41 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.104 . . . . 0.0 110.075 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.77 -11.35 64.52 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.483 1.114 . . . . 0.0 111.089 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -118.62 130.68 56.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.284 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -47.48 150.64 0.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.545 0 N-CA-C 110.312 -1.115 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.718 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.492 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.57 163.58 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -80.03 135.61 15.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.423 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 127.6 2.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 0.765 . . . . 0.0 109.259 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.24 10.99 53.62 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.492 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 137.71 37.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 0.742 . . . . 0.0 109.241 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.24 124.0 10.75 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -132.27 171.43 13.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 108.368 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -80.57 179.47 7.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 0.0 109.934 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.76 -47.7 2.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 171.05 86.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 20.2 mtp -123.04 23.55 9.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 69.5 m-85 42.41 78.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.479 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.7 OUTLIER -129.56 20.53 5.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -100.34 148.41 24.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.83 -20.1 28.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.089 . . . . 0.0 108.254 -179.899 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 30.7 p -93.13 -67.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.43 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.29 -110.99 1.07 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.415 1.072 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 26' ' ' GLY . 5.1 m -133.74 -179.39 5.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.978 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -60.27 147.6 39.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 108.283 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.46 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 42.9 mtp180 -147.15 90.17 1.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 28.8 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.13 -7.41 76.1 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttp -120.72 129.7 53.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 0.757 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.35 148.96 1.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.143 . . . . 0.0 108.317 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.46 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.834 0 N-CA-C 110.309 -1.116 . . . . 0.0 110.309 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.501 0 CA-C-O 118.928 -0.558 . . . . 0.0 109.751 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.4 OUTLIER -123.74 155.13 38.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.264 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.409 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.1 134.1 22.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.562 1.164 . . . . 0.0 110.924 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.76 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.99 132.55 1.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.384 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 92.32 10.52 60.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HD2' ' A' ' 2' ' ' LYS . . . -98.08 125.07 42.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 109.332 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.55 126.47 4.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.443 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -115.42 -163.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 108.286 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.443 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -114.59 -173.41 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 110.025 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.41 ' C ' ' O ' ' A' ' 9' ' ' SER . 0.3 OUTLIER -38.11 -59.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 177.24 102.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.419 ' O ' ' C ' ' A' ' 13' ' ' TYR . 19.2 mtt -145.4 16.97 1.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.956 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.419 ' C ' ' O ' ' A' ' 12' ' ' MET . 85.7 m-85 36.42 83.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.466 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -125.79 25.0 6.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.366 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.42 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.2 m -96.51 151.1 19.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.56 -19.89 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.298 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.76 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.6 p -90.89 -67.59 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.436 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.58 -113.59 0.84 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.098 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -113.68 -160.44 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.014 179.898 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.63 154.77 21.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 108.312 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -145.54 89.84 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 110.343 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.4 29.34 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.45 -3.74 79.37 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.048 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.8 OUTLIER -120.92 127.26 51.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.508 0.769 . . . . 0.0 109.265 -179.919 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.8 m -44.32 148.59 0.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 108.281 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.401 ' O ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.557 0 N-CA-C 110.274 -1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.0 OUTLIER . . . . . 0 N--CA 1.449 -0.497 0 CA-C-O 118.911 -0.566 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.478 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.57 160.87 22.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.372 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.99 134.94 15.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.025 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.644 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.77 128.31 2.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 95.33 11.73 55.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.438 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 141.88 31.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 0.764 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 123.88 13.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.8 p -136.74 166.2 24.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 108.289 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' LEU . 1.7 m -82.99 -175.66 5.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.955 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.688 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -38.33 -30.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.271 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.688 HD12 ' O ' ' A' ' 10' ' ' ARG . 0.2 OUTLIER 176.68 -96.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.264 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.434 ' O ' ' C ' ' A' ' 13' ' ' TYR . 37.9 mtp 58.69 14.72 3.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.434 ' C ' ' O ' ' A' ' 12' ' ' MET . 60.5 m-85 34.61 80.42 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.478 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER -123.24 18.74 9.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 5.6 m -100.3 148.05 25.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.78 -20.33 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 108.332 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.644 HG21 ' HB3' ' A' ' 4' ' ' LYS . 70.0 p -91.53 -64.62 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.467 179.907 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -143.45 -109.99 0.72 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' N ' ' A' ' 26' ' ' GLY . 74.5 m -129.52 -178.08 4.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 0.757 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 t -64.88 149.11 50.14 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.152 . . . . 0.0 108.217 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.458 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 19.6 mtp85 -146.93 90.79 1.94 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.497 1.123 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.9 29.39 1.43 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.532 1.145 . . . . 0.0 110.025 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.06 -6.33 78.9 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.427 1.08 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 21' ' ' ARG . 7.9 mttt -120.65 130.08 53.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.34 148.48 2.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 108.304 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.458 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.571 0 N-CA-C 110.279 -1.128 . . . . 0.0 110.279 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.494 0 CA-C-O 118.831 -0.604 . . . . 0.0 109.809 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.45 144.16 50.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -64.79 136.62 38.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.931 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.19 126.84 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.471 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.54 7.81 47.7 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.448 1.092 . . . . 0.0 111.027 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -95.42 132.39 40.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 0.755 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -54.19 128.68 32.05 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.448 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -111.57 -163.74 0.87 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.567 1.167 . . . . 0.0 108.308 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.448 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -98.22 -45.32 6.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 110.037 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 178.25 -52.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 1.133 . . . . 0.0 110.347 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -176.48 57.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.318 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 19.9 mtt -106.56 22.07 16.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.568 1.167 . . . . 0.0 111.029 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 96.5 m-85 37.88 84.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -136.26 23.26 3.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.577 1.173 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.437 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.4 m -96.86 150.36 20.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.62 -20.53 27.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 108.234 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.454 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 40.0 p -93.31 -68.01 0.83 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.402 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.454 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -137.57 -110.11 0.96 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.56 1.163 . . . . 0.0 111.054 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' GLY . 74.0 m -131.73 -178.27 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 0.787 . . . . 0.0 110.021 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -62.33 149.47 42.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 108.287 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 24' ' ' LYS . 12.4 mtt180 -150.39 93.59 2.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 110.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.24 27.29 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 109.973 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.71 -7.39 77.22 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.946 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -121.19 134.75 55.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 0.744 . . . . 0.0 109.352 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.471 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -50.9 148.35 4.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.57 1.169 . . . . 0.0 108.277 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.573 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.449 -0.509 0 CA-C-O 118.86 -0.59 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.465 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.32 146.93 46.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.333 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -63.29 132.77 42.29 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.483 1.115 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.738 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.03 132.49 1.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 0.787 . . . . 0.0 109.284 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 88.18 14.72 61.85 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -102.07 125.5 48.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.5 tptm -42.34 123.7 2.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -111.19 -164.01 0.89 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.46 ' O ' ' N ' ' A' ' 11' ' ' LEU . 1.7 m -112.56 -172.82 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.021 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -65.91 71.36 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.629 HD11 ' CE1' ' A' ' 13' ' ' TYR . 1.1 tm? 53.71 97.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.254 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.413 ' O ' ' C ' ' A' ' 13' ' ' TYR . 4.3 mtt -145.14 16.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.629 ' CE1' HD11 ' A' ' 11' ' ' LEU . 95.9 m-85 36.62 84.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 111.017 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -138.44 27.09 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 9.1 m -98.67 153.77 18.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 108.312 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.02 -20.19 27.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.279 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.738 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.3 p -92.08 -68.01 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.434 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.51 -111.41 0.72 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.485 1.116 . . . . 0.0 111.056 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.99 -167.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 0.793 . . . . 0.0 109.949 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -77.47 155.17 31.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 108.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.465 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 47.5 mtp180 -140.37 84.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.247 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.61 28.59 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 110.055 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.08 -6.25 63.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -120.11 125.42 48.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.395 0.703 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.409 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -44.65 148.86 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 108.273 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.465 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.218 -0.859 0 N-CA-C 110.245 -1.142 . . . . 0.0 110.245 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.489 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.448 -0.528 0 CA-C-O 118.861 -0.59 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.517 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.6 tptt -122.0 165.56 15.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -81.55 135.03 13.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.461 ' CG ' HG21 ' A' ' 17' ' ' THR . 2.9 pttt -39.7 123.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.53 11.26 38.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.517 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.69 140.35 34.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -54.48 121.29 8.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.17 -173.28 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -79.45 -69.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.43 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -171.56 51.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.7 mtt -105.41 19.39 20.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.958 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.403 ' CD1' ' OG ' ' A' ' 19' ' ' SER . 24.4 m-85 40.7 59.19 2.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.492 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.1 p-10 -110.51 17.4 20.8 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.444 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -100.5 147.66 25.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 108.267 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.489 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.19 -19.94 27.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 31.7 p -93.76 -68.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 110.378 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.475 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.11 -111.52 1.22 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.1 m -136.78 177.28 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 0.792 . . . . 0.0 109.987 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.9 t -55.36 145.28 22.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.297 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 50.6 mtp180 -143.35 86.55 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.89 27.89 1.61 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.054 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.94 -11.3 64.21 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.46 1.1 . . . . 0.0 111.034 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.0 mtmt -117.74 128.44 54.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 0.798 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.461 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -47.75 149.84 1.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.4 1.062 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.548 0 N-CA-C 110.25 -1.14 . . . . 0.0 110.25 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.493 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.483 0 CA-C-O 118.873 -0.584 . . . . 0.0 109.746 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . 3.4 tttt -126.56 131.03 51.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -50.93 135.47 30.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 5' ' ' GLY . 0.1 OUTLIER -40.05 140.47 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.287 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . . . 81.7 12.2 81.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.461 1.101 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.41 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -100.43 131.97 46.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.66 125.93 4.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.6 p -138.56 171.99 13.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 108.239 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -79.76 176.37 9.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.97 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -53.58 1.74 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 179.16 81.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 8.1 mtt -118.75 26.62 9.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 111.026 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 75.5 m-85 39.38 79.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 110.931 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.6 OUTLIER -134.47 23.67 3.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.431 ' SG ' ' C ' ' A' ' 19' ' ' SER . 14.8 m -101.97 150.39 23.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.568 1.168 . . . . 0.0 108.259 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.493 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.3 -19.83 29.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 108.343 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 45.5 p -94.81 -68.68 0.79 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.425 1.078 . . . . 0.0 110.374 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.68 -108.91 0.92 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.448 1.092 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.431 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 17.3 m -131.86 -177.65 4.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 110.052 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.11 148.27 51.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.367 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.448 ' NH1' ' HB3' ' A' ' 21' ' ' ARG . 15.7 mtp-105 -151.03 94.37 2.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.67 29.68 1.09 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.57 -4.15 86.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -122.63 128.21 50.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 0.803 . . . . 0.0 109.342 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.0 149.65 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 108.31 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.414 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--O 1.218 -0.878 0 N-CA-C 110.214 -1.155 . . . . 0.0 110.214 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.462 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.762 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.8 OUTLIER -119.72 151.51 38.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.463 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -65.91 134.0 34.59 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.706 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 137.07 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 0.792 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.81 16.01 76.23 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.48 1.113 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.463 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -101.84 140.72 35.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.58 123.82 8.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.7 p -135.37 174.49 10.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 108.208 -179.907 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -79.91 173.41 12.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.998 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.503 ' CG ' HD23 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.48 -56.29 2.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 110.23 -179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.503 HD23 ' CG ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER -172.41 77.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.26 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.9 mtt -118.23 18.68 13.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 41.72 84.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER -135.83 20.02 3.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.941 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.424 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.5 m -98.08 151.56 20.23 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.558 1.162 . . . . 0.0 108.309 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.39 -19.97 30.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 108.338 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.706 HG21 ' HB3' ' A' ' 4' ' ' LYS . 44.4 p -94.02 -67.44 0.86 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.368 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.67 -114.08 1.2 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 38.2 m -125.17 -175.45 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.4 0.706 . . . . 0.0 109.993 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.43 150.25 47.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 108.263 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.5 mtt180 -148.83 92.23 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.406 1.066 . . . . 0.0 110.331 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.9 27.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.052 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.96 -5.26 78.93 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.435 1.085 . . . . 0.0 110.995 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.7 mtpp -120.31 130.84 54.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.736 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.9 m -51.73 146.11 8.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 108.252 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.558 0 N-CA-C 110.261 -1.135 . . . . 0.0 110.261 179.99 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.515 0 CA-C-O 118.914 -0.565 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.47 ' N ' ' O ' ' A' ' 14' ' ' ASP . 11.4 tptt -121.16 156.78 31.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.65 132.84 20.61 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.546 1.153 . . . . 0.0 111.025 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.656 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.81 126.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 0.755 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 96.49 13.39 48.09 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.459 1.099 . . . . 0.0 111.05 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.45 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -100.1 138.09 37.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 0.0 OUTLIER -49.36 123.56 7.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.8 p -136.84 171.47 14.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 108.315 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.8 m -79.91 174.96 11.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.88 -57.01 1.29 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.468 1.105 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -170.92 85.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.8 mtm -120.3 18.62 12.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.596 ' CE1' ' OG ' ' A' ' 19' ' ' SER . 56.1 m-85 39.22 74.11 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.954 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.47 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.8 OUTLIER -126.55 19.13 7.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.133 . . . . 0.0 109.3 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -97.42 150.68 20.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 0.0 108.336 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.27 -20.07 30.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.244 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.656 HG21 ' HB3' ' A' ' 4' ' ' LYS . 26.2 p -94.03 -68.03 0.82 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.431 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.499 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.56 -113.97 1.29 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.517 1.135 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.596 ' OG ' ' CE1' ' A' ' 13' ' ' TYR . 40.8 m -128.82 -177.57 4.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.974 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.03 150.48 48.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 108.327 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 89.6 mtt180 -156.09 97.78 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.53 23.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.983 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLY . . . . . 0.4 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 90.13 -2.64 81.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.524 1.14 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.22 129.73 51.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.467 0.745 . . . . 0.0 109.264 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.13 145.14 4.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.314 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' A' ' 25' ' ' CYS . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.302 -1.119 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.503 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.49 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.782 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.498 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.46 155.59 33.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -69.47 131.66 24.5 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.696 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.74 128.59 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.55 15.39 55.16 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.498 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.01 136.25 39.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.53 130.46 35.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.411 1.069 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.451 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.91 -163.43 0.85 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 108.35 179.924 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.451 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -119.32 70.21 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.993 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 72.12 -62.45 0.46 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.319 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 176.21 101.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 13.7 mtt -143.2 24.79 1.77 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 36.8 m-85 37.78 84.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.473 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -138.87 24.6 2.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.407 ' SG ' ' C ' ' A' ' 19' ' ' SER . 5.0 m -95.85 152.05 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.503 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.87 -20.49 29.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 108.297 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.696 HG21 ' HB3' ' A' ' 4' ' ' LYS . 39.2 p -93.37 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 110.373 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.443 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.0 -113.25 1.16 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 50.8 m -126.29 -176.81 3.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 0.752 . . . . 0.0 109.939 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -67.16 153.57 43.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.487 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 7.5 mtp-105 -154.94 96.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.88 25.76 1.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.81 -4.88 79.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.524 1.14 . . . . 0.0 111.044 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -122.67 138.9 54.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 0.747 . . . . 0.0 109.33 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.466 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.3 m -56.21 145.02 27.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 108.261 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.487 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.192 -1.163 . . . . 0.0 110.192 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.487 0 CA-C-O 118.865 -0.588 . . . . 0.0 109.78 . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.559 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.51 166.5 15.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.248 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -84.47 138.54 17.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.157 . . . . 0.0 110.933 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -39.83 122.92 1.51 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 109.255 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 108.1 5.38 32.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.559 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -91.9 138.74 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.88 128.62 27.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.238 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.0 p -153.75 172.34 17.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 108.369 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.42 ' O ' ' C ' ' A' ' 10' ' ' ARG . 1.8 m -91.02 172.88 8.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.989 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.42 ' C ' ' O ' ' A' ' 9' ' ' SER . 1.0 OUTLIER -37.24 -64.99 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.3 mp -96.94 -112.37 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.407 ' O ' ' N ' ' A' ' 14' ' ' ASP . 29.5 mtp 45.69 88.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.044 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -68.8 56.74 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -89.13 16.03 7.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.248 -179.953 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.3 m -96.67 146.91 24.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 108.293 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.0 -19.94 31.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 108.333 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.0 p -91.31 -66.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.388 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.07 -111.52 0.86 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.512 1.132 . . . . 0.0 110.931 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.409 ' O ' ' N ' ' A' ' 26' ' ' GLY . 6.1 m -124.2 -166.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 109.968 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.41 ' CB ' ' O ' ' A' ' 9' ' ' SER . 1.8 t -75.73 150.68 37.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -146.15 91.52 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.59 27.54 1.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.102 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.91 -5.22 75.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.56 1.163 . . . . 0.0 110.992 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.7 mttm -122.49 129.51 52.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.349 179.888 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.1 m -45.59 149.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 108.249 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.542 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.452 0 CA-C-O 118.847 -0.597 . . . . 0.0 109.755 . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.09 157.77 29.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.412 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -70.42 132.6 23.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' LYS . . . . . 0.75 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.62 134.32 1.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.283 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 84.87 14.72 69.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.88 123.87 42.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 109.356 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -41.21 127.37 2.81 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -118.6 -163.35 0.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 108.313 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' SER . . . . . 0.455 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -110.94 -173.62 2.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ARG . . . . . 0.446 ' O ' HD23 ' A' ' 11' ' ' LEU . 3.7 ptp180 -41.95 -51.26 4.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.293 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.446 HD23 ' O ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 173.78 102.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.337 179.941 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 12' ' ' MET . . . . . 0.431 ' O ' ' C ' ' A' ' 13' ' ' TYR . 4.6 mtt -144.11 15.43 1.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' TYR . . . . . 0.431 ' C ' ' O ' ' A' ' 12' ' ' MET . 85.0 m-85 35.4 83.17 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.408 1.067 . . . . 0.0 110.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -126.53 26.6 6.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -96.26 153.81 17.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.57 -19.85 28.81 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 108.281 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.75 HG21 ' HB3' ' A' ' 4' ' ' LYS . 28.0 p -91.85 -68.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLY . . . . . 0.489 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -144.33 -116.67 1.11 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.566 1.166 . . . . 0.0 110.969 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.7 m -110.1 -161.04 0.74 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 0.744 . . . . 0.0 109.96 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.87 160.35 19.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 1.172 . . . . 0.0 108.291 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.49 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 65.0 mtp180 -152.06 92.59 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.246 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.54 27.25 1.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.469 1.105 . . . . 0.0 109.958 179.927 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.76 -1.59 75.27 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -122.32 131.13 53.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 0.786 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.74 144.17 3.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 108.318 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLY . . . . . 0.49 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.335 0.511 0 N-CA-C 110.32 -1.112 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.498 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 118.871 -0.585 . . . . 0.0 109.776 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.78 160.44 23.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.402 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.57 131.78 11.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.64 ' CG ' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.06 115.87 0.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 0.787 . . . . 0.0 109.29 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.465 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 110.77 11.4 19.15 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.87 127.08 46.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 ttpt . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.268 -179.974 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.419 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -96.99 150.93 20.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 108.355 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.498 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.15 -20.18 29.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 108.282 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.64 HG21 ' CG ' ' A' ' 4' ' ' LYS . 43.5 p -90.63 -67.84 0.82 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.457 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.438 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -146.11 -112.42 0.75 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.04 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.0 OUTLIER -113.71 -160.04 0.71 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.534 0.784 . . . . 0.0 110.013 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -84.13 155.65 22.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.269 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.466 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 29.6 mtp180 -142.43 86.44 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.09 28.14 1.49 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 95.88 -5.32 66.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.556 1.16 . . . . 0.0 110.947 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.3 mttt -120.7 126.66 50.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -43.43 148.72 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.466 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.541 0 N-CA-C 110.214 -1.154 . . . . 0.0 110.214 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.482 0 CA-C-O 118.839 -0.6 . . . . 0.0 109.779 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . 4.0 tptt -122.3 137.59 54.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.432 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -53.57 132.1 43.29 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB2' HG21 ' A' ' 17' ' ' THR . 6.5 ttpp -39.68 142.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 109.252 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 78.96 11.87 84.74 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.554 1.159 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.432 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -96.19 136.83 36.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 0.794 . . . . 0.0 109.227 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.401 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 7.1 mttm . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 109.289 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -97.3 152.67 18.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 108.323 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.46 -20.39 29.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB2' ' A' ' 4' ' ' LYS . 44.0 p -93.47 -67.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.115 . . . . 0.0 110.391 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.439 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -141.15 -112.73 0.97 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -123.38 -171.98 2.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 0.789 . . . . 0.0 109.96 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.5 t -71.31 148.87 46.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 108.235 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.4 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.9 mtt180 -144.07 89.34 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.92 28.01 1.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 0.0 110.036 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.401 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 94.15 -7.69 72.69 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ARG . 1.2 mttt -118.42 129.01 55.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -48.89 149.57 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.55 0 N-CA-C 110.24 -1.144 . . . . 0.0 110.24 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.49 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.448 0 CA-C-O 118.895 -0.574 . . . . 0.0 109.684 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.537 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.1 OUTLIER -123.03 148.61 45.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -66.65 134.64 32.78 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.475 ' HB3' HG21 ' A' ' 17' ' ' THR . 5.4 pttp -39.76 128.14 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 0.781 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.71 9.82 53.99 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.537 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -97.1 130.07 44.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.263 -0.643 . . . . 0.0 109.263 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.438 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.8 m -97.96 150.24 21.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.49 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.34 -20.3 28.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 108.311 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.488 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.7 p -94.52 -68.4 0.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.43 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.488 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.06 -110.83 1.12 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.445 1.091 . . . . 0.0 110.957 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.421 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.9 m -135.93 178.72 6.83 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 0.759 . . . . 0.0 110.065 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.3 t -55.68 145.6 23.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 108.281 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 48.7 mtp180 -143.87 88.07 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.81 25.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.79 -11.67 60.93 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttt -118.07 130.32 56.08 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.499 0.764 . . . . 0.0 109.367 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.08 149.51 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.305 -1.118 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.494 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.504 0 CA-C-O 118.899 -0.572 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.599 ' HD2' ' HB1' ' A' ' 6' ' ' ALA . 0.2 OUTLIER -120.33 164.02 16.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -79.87 134.21 13.34 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.479 1.112 . . . . 0.0 111.006 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.629 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.77 123.95 1.64 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 0.778 . . . . 0.0 109.269 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 102.36 10.18 39.51 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.452 1.095 . . . . 0.0 110.979 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.599 ' HB1' ' HD2' ' A' ' 2' ' ' LYS . . . -98.51 125.41 43.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 12.1 pttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.99 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.464 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.36 -0.608 . . . . 0.0 109.36 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.435 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -98.08 149.84 22.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 108.39 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.494 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.43 -20.12 28.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 108.296 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.629 HG21 ' HB3' ' A' ' 4' ' ' LYS . 69.9 p -89.26 -65.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 110.359 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -149.69 -113.84 0.68 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -112.15 -158.56 0.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 0.794 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -87.16 155.92 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.445 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 24.9 mtp180 -145.33 88.8 1.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.49 27.65 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.994 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.53 -4.8 69.91 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -120.17 128.84 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.472 ' O ' ' N ' ' A' ' 5' ' ' GLY . 2.8 m -44.88 147.37 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.445 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.825 0 N-CA-C 110.273 -1.131 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.5 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.463 0 CA-C-O 118.846 -0.597 . . . . 0.0 109.789 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.505 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.6 OUTLIER -123.33 150.31 43.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -67.46 131.96 29.75 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.3 OUTLIER -40.12 126.91 2.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.409 0.711 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.39 7.65 48.51 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.505 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -96.27 131.73 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 0.731 . . . . 0.0 109.303 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.429 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 6.1 m -97.62 150.4 21.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.5 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.84 -20.39 29.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB3' ' A' ' 4' ' ' LYS . 35.2 p -92.62 -67.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.396 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.459 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -140.54 -110.4 0.85 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.426 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -127.89 -171.85 2.54 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.511 0.771 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.0 t -67.94 150.13 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.327 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.465 ' N ' ' O ' ' A' ' 24' ' ' LYS . 28.0 mtp180 -145.22 89.27 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.48 23.81 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.958 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.78 -9.65 60.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.427 1.079 . . . . 0.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -118.39 132.98 56.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.464 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -49.52 147.8 3.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 108.258 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.457 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.237 -1.145 . . . . 0.0 110.237 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.474 0 CA-C-O 118.851 -0.595 . . . . 0.0 109.754 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -122.28 150.44 42.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.431 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -65.46 134.1 35.83 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.549 1.156 . . . . 0.0 111.037 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.761 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.68 141.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 0.763 . . . . 0.0 109.313 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.84 11.94 83.3 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.522 1.139 . . . . 0.0 111.038 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.431 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -94.76 133.21 38.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 109.242 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 179.894 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -95.25 151.84 18.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -84.55 -19.86 32.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.761 HG21 ' HB3' ' A' ' 4' ' ' LYS . 33.9 p -93.1 -67.59 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 110.462 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.22 -115.18 1.1 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.411 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.7 m -117.09 -164.58 0.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 0.723 . . . . 0.0 110.02 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.4 t -78.17 152.2 32.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 108.309 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.7 mtp180 -141.29 86.32 2.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.621 1.2 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.35 27.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.46 -7.61 63.84 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -119.37 127.75 53.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 0.746 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -46.35 148.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.407 1.067 . . . . 0.0 108.302 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.823 0 N-CA-C 110.313 -1.115 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.841 -0.6 . . . . 0.0 109.743 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.487 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.5 mptt -120.75 143.15 48.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.162 . . . . 0.0 109.376 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -61.9 134.92 46.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.636 ' HB3' HG21 ' A' ' 17' ' ' THR . 1.5 pttm -39.94 129.98 2.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.39 14.48 57.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.487 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -103.71 134.51 46.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.264 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 109.311 -0.626 . . . . 0.0 109.311 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.9 m -98.94 151.15 21.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.343 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.95 -19.9 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.16 . . . . 0.0 108.264 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.636 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.7 p -94.99 -68.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.543 1.152 . . . . 0.0 110.487 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.448 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.16 -110.9 1.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.41 1.068 . . . . 0.0 111.018 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.419 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 0.9 OUTLIER -133.38 177.15 7.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 0.746 . . . . 0.0 110.058 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -58.0 147.2 30.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 108.258 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.459 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 25.6 mtp85 -146.39 89.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.22 28.95 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.99 -9.32 72.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -118.34 130.3 55.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 0.806 . . . . 0.0 109.274 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.422 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -50.38 149.05 3.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.459 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.522 0.518 0 N-CA-C 110.29 -1.124 . . . . 0.0 110.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.523 0 CA-C-O 118.906 -0.569 . . . . 0.0 109.76 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.96 166.89 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -85.42 137.42 15.35 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.48 1.113 . . . . 0.0 111.051 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.66 125.48 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 0.771 . . . . 0.0 109.312 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 103.38 7.28 43.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.452 1.095 . . . . 0.0 111.052 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.46 134.05 38.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 0.808 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.5 m -97.04 146.73 24.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.375 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.77 -20.36 29.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.14 . . . . 0.0 108.334 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.484 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.9 p -92.97 -67.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.484 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.83 -112.44 1.25 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.521 1.138 . . . . 0.0 110.945 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 26' ' ' GLY . 41.7 m -137.02 178.41 7.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 0.773 . . . . 0.0 110.011 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 8.6 t -55.19 143.4 27.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 108.326 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -143.44 88.69 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.291 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.56 26.88 1.41 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.104 . . . . 0.0 110.075 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.77 -11.35 64.52 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.483 1.114 . . . . 0.0 111.089 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -118.62 130.68 56.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.284 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -47.48 150.64 0.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.545 0 N-CA-C 110.312 -1.115 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.718 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.492 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.57 163.58 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -80.03 135.61 15.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.423 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 127.6 2.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 0.765 . . . . 0.0 109.259 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.24 10.99 53.62 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.492 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 137.71 37.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 0.742 . . . . 0.0 109.241 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.479 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -100.34 148.41 24.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.83 -20.1 28.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.089 . . . . 0.0 108.254 -179.899 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 30.7 p -93.13 -67.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.43 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.29 -110.99 1.07 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.415 1.072 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 26' ' ' GLY . 5.1 m -133.74 -179.39 5.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.978 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -60.27 147.6 39.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 108.283 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.46 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 42.9 mtp180 -147.15 90.17 1.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 28.8 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.13 -7.41 76.1 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttp -120.72 129.7 53.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 0.757 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.35 148.96 1.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.143 . . . . 0.0 108.317 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.46 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.834 0 N-CA-C 110.309 -1.116 . . . . 0.0 110.309 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.501 0 CA-C-O 118.928 -0.558 . . . . 0.0 109.751 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.4 OUTLIER -123.74 155.13 38.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.264 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.409 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.1 134.1 22.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.562 1.164 . . . . 0.0 110.924 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.76 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.99 132.55 1.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.384 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 92.32 10.52 60.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HD2' ' A' ' 2' ' ' LYS . . . -98.08 125.07 42.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 109.332 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.466 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.366 -0.605 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.42 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.2 m -96.51 151.1 19.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.56 -19.89 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.298 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.76 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.6 p -90.89 -67.59 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.436 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.58 -113.59 0.84 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.098 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -113.68 -160.44 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.014 179.898 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.63 154.77 21.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 108.312 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -145.54 89.84 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 110.343 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.4 29.34 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.45 -3.74 79.37 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.048 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.8 OUTLIER -120.92 127.26 51.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.508 0.769 . . . . 0.0 109.265 -179.919 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.8 m -44.32 148.59 0.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 108.281 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.401 ' O ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.557 0 N-CA-C 110.274 -1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.0 OUTLIER . . . . . 0 N--CA 1.449 -0.497 0 CA-C-O 118.911 -0.566 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.478 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.57 160.87 22.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.372 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.99 134.94 15.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.025 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.644 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.77 128.31 2.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 95.33 11.73 55.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.438 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 141.88 31.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 0.764 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.478 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 5.6 m -100.3 148.05 25.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.78 -20.33 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 108.332 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.644 HG21 ' HB3' ' A' ' 4' ' ' LYS . 70.0 p -91.53 -64.62 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.467 179.907 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -143.45 -109.99 0.72 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' N ' ' A' ' 26' ' ' GLY . 74.5 m -129.52 -178.08 4.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 0.757 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 t -64.88 149.11 50.14 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.152 . . . . 0.0 108.217 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.458 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 19.6 mtp85 -146.93 90.79 1.94 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.497 1.123 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.9 29.39 1.43 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.532 1.145 . . . . 0.0 110.025 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.06 -6.33 78.9 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.427 1.08 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 21' ' ' ARG . 7.9 mttt -120.65 130.08 53.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.34 148.48 2.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 108.304 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.458 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.571 0 N-CA-C 110.279 -1.128 . . . . 0.0 110.279 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.494 0 CA-C-O 118.831 -0.604 . . . . 0.0 109.809 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.45 144.16 50.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -64.79 136.62 38.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.931 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.19 126.84 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.471 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.54 7.81 47.7 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.448 1.092 . . . . 0.0 111.027 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -95.42 132.39 40.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 0.755 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.8 tttt . . . . . 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 -179.982 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 109.236 -0.653 . . . . 0.0 109.236 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.437 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.4 m -96.86 150.36 20.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.62 -20.53 27.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 108.234 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.454 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 40.0 p -93.31 -68.01 0.83 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.402 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.454 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -137.57 -110.11 0.96 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.56 1.163 . . . . 0.0 111.054 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' GLY . 74.0 m -131.73 -178.27 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 0.787 . . . . 0.0 110.021 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -62.33 149.47 42.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 108.287 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 24' ' ' LYS . 12.4 mtt180 -150.39 93.59 2.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 110.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.24 27.29 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 109.973 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.71 -7.39 77.22 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.946 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -121.19 134.75 55.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 0.744 . . . . 0.0 109.352 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.471 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -50.9 148.35 4.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.57 1.169 . . . . 0.0 108.277 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.573 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.449 -0.509 0 CA-C-O 118.86 -0.59 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.465 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.32 146.93 46.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.333 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -63.29 132.77 42.29 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.483 1.115 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.738 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.03 132.49 1.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 0.787 . . . . 0.0 109.284 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 88.18 14.72 61.85 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -102.07 125.5 48.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.5 tptm . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 179.996 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.322 -0.621 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 9.1 m -98.67 153.77 18.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 108.312 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.02 -20.19 27.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.279 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.738 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.3 p -92.08 -68.01 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.434 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.51 -111.41 0.72 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.485 1.116 . . . . 0.0 111.056 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.99 -167.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 0.793 . . . . 0.0 109.949 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -77.47 155.17 31.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 108.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.465 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 47.5 mtp180 -140.37 84.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.247 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.61 28.59 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 110.055 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.08 -6.25 63.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -120.11 125.42 48.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.395 0.703 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.409 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -44.65 148.86 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 108.273 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.465 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.218 -0.859 0 N-CA-C 110.245 -1.142 . . . . 0.0 110.245 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.489 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.448 -0.528 0 CA-C-O 118.861 -0.59 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.517 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.6 tptt -122.0 165.56 15.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -81.55 135.03 13.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.461 ' CG ' HG21 ' A' ' 17' ' ' THR . 2.9 pttt -39.7 123.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.53 11.26 38.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.517 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.69 140.35 34.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 179.93 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.492 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.1 p-10 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.276 -0.638 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.444 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -100.5 147.66 25.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 108.267 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.489 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.19 -19.94 27.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 31.7 p -93.76 -68.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 110.378 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.475 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.11 -111.52 1.22 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.1 m -136.78 177.28 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 0.792 . . . . 0.0 109.987 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.9 t -55.36 145.28 22.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.297 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 50.6 mtp180 -143.35 86.55 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.89 27.89 1.61 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.054 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.94 -11.3 64.21 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.46 1.1 . . . . 0.0 111.034 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.0 mtmt -117.74 128.44 54.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 0.798 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.461 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -47.75 149.84 1.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.4 1.062 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.548 0 N-CA-C 110.25 -1.14 . . . . 0.0 110.25 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.493 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.483 0 CA-C-O 118.873 -0.584 . . . . 0.0 109.746 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . 3.4 tttt -126.56 131.03 51.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -50.93 135.47 30.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 5' ' ' GLY . 0.1 OUTLIER -40.05 140.47 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.287 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . . . 81.7 12.2 81.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.461 1.101 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.41 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -100.43 131.97 46.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.431 ' SG ' ' C ' ' A' ' 19' ' ' SER . 14.8 m -101.97 150.39 23.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.568 1.168 . . . . 0.0 108.259 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.493 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.3 -19.83 29.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 108.343 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 45.5 p -94.81 -68.68 0.79 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.425 1.078 . . . . 0.0 110.374 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.68 -108.91 0.92 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.448 1.092 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.431 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 17.3 m -131.86 -177.65 4.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 110.052 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.11 148.27 51.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.367 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.448 ' HB3' ' NH1' ' A' ' 21' ' ' ARG . 15.7 mtp-105 -151.03 94.37 2.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.67 29.68 1.09 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.57 -4.15 86.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -122.63 128.21 50.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 0.803 . . . . 0.0 109.342 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.0 149.65 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 108.31 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.414 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--O 1.218 -0.878 0 N-CA-C 110.214 -1.155 . . . . 0.0 110.214 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.462 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.762 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.8 OUTLIER -119.72 151.51 38.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.463 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -65.91 134.0 34.59 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.706 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 137.07 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 0.792 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.81 16.01 76.23 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.48 1.113 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.463 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -101.84 140.72 35.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.424 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.5 m -98.08 151.56 20.23 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.558 1.162 . . . . 0.0 108.309 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.39 -19.97 30.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 108.338 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.706 HG21 ' HB3' ' A' ' 4' ' ' LYS . 44.4 p -94.02 -67.44 0.86 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.368 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.67 -114.08 1.2 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 38.2 m -125.17 -175.45 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.4 0.706 . . . . 0.0 109.993 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.43 150.25 47.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 108.263 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.5 mtt180 -148.83 92.23 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.406 1.066 . . . . 0.0 110.331 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.9 27.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.052 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.96 -5.26 78.93 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.435 1.085 . . . . 0.0 110.995 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.7 mtpp -120.31 130.84 54.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.736 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.9 m -51.73 146.11 8.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 108.252 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.558 0 N-CA-C 110.261 -1.135 . . . . 0.0 110.261 179.99 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.515 0 CA-C-O 118.914 -0.565 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.47 ' N ' ' O ' ' A' ' 14' ' ' ASP . 11.4 tptt -121.16 156.78 31.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.65 132.84 20.61 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.546 1.153 . . . . 0.0 111.025 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.656 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.81 126.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 0.755 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 96.49 13.39 48.09 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.459 1.099 . . . . 0.0 111.05 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.45 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -100.1 138.09 37.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.47 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -97.42 150.68 20.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 0.0 108.336 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.27 -20.07 30.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.244 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.656 HG21 ' HB3' ' A' ' 4' ' ' LYS . 26.2 p -94.03 -68.03 0.82 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.431 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.499 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.56 -113.97 1.29 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.517 1.135 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.409 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 40.8 m -128.82 -177.57 4.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.974 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.03 150.48 48.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 108.327 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 89.6 mtt180 -156.09 97.78 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.53 23.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.983 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . 0.4 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 90.13 -2.64 81.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.524 1.14 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.22 129.73 51.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.467 0.745 . . . . 0.0 109.264 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.13 145.14 4.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.314 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' A' ' 25' ' ' CYS . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.302 -1.119 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.503 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.49 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.782 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.498 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.46 155.59 33.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -69.47 131.66 24.5 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.696 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.74 128.59 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.55 15.39 55.16 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.498 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.01 136.25 39.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.411 1.069 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.473 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.407 ' SG ' ' C ' ' A' ' 19' ' ' SER . 5.0 m -95.85 152.05 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.503 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.87 -20.49 29.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 108.297 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.696 HG21 ' HB3' ' A' ' 4' ' ' LYS . 39.2 p -93.37 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 110.373 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.443 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.0 -113.25 1.16 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 50.8 m -126.29 -176.81 3.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 0.752 . . . . 0.0 109.939 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -67.16 153.57 43.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.487 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 7.5 mtp-105 -154.94 96.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.88 25.76 1.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.81 -4.88 79.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.524 1.14 . . . . 0.0 111.044 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -122.67 138.9 54.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 0.747 . . . . 0.0 109.33 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.466 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.3 m -56.21 145.02 27.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 108.261 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.487 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.192 -1.163 . . . . 0.0 110.192 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.487 0 CA-C-O 118.865 -0.588 . . . . 0.0 109.78 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.559 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.51 166.5 15.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.248 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -84.47 138.54 17.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.157 . . . . 0.0 110.933 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -39.83 122.92 1.51 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 109.255 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 108.1 5.38 32.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.559 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -91.9 138.74 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.238 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.248 -0.649 . . . . 0.0 109.248 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.3 m -96.67 146.91 24.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 108.293 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.0 -19.94 31.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 108.333 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.0 p -91.31 -66.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.388 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.07 -111.52 0.86 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.512 1.132 . . . . 0.0 110.931 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.409 ' O ' ' N ' ' A' ' 26' ' ' GLY . 6.1 m -124.2 -166.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 109.968 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -75.73 150.68 37.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -146.15 91.52 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.59 27.54 1.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.102 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.91 -5.22 75.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.56 1.163 . . . . 0.0 110.992 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.7 mttm -122.49 129.51 52.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.349 179.888 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.1 m -45.59 149.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 108.249 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.542 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.452 0 CA-C-O 118.847 -0.597 . . . . 0.0 109.755 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.09 157.77 29.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLY . . . . . 0.412 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -70.42 132.6 23.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' LYS . . . . . 0.75 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.62 134.32 1.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.283 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 84.87 14.72 69.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.88 123.87 42.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 109.356 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt . . . . . 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.996 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -96.26 153.81 17.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.57 -19.85 28.81 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 108.281 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' THR . . . . . 0.75 HG21 ' HB3' ' A' ' 4' ' ' LYS . 28.0 p -91.85 -68.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLY . . . . . 0.489 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -144.33 -116.67 1.11 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.566 1.166 . . . . 0.0 110.969 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.7 m -110.1 -161.04 0.74 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 0.744 . . . . 0.0 109.96 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.87 160.35 19.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 1.172 . . . . 0.0 108.291 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.49 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 65.0 mtp180 -152.06 92.59 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.246 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.54 27.25 1.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.469 1.105 . . . . 0.0 109.958 179.927 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.76 -1.59 75.27 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -122.32 131.13 53.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 0.786 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.74 144.17 3.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 108.318 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLY . . . . . 0.49 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.335 0.511 0 N-CA-C 110.32 -1.112 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.498 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.514 0 CA-C-O 118.871 -0.585 . . . . 0.0 109.776 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.78 160.44 23.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.508 1.13 . . . . 0.0 109.348 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.402 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.57 131.78 11.85 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.534 1.146 . . . . 0.0 110.979 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.64 ' CG ' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.06 115.87 0.59 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.537 0.787 . . . . 0.0 109.29 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.465 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 110.77 11.4 19.15 Favored Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.494 1.121 . . . . 0.0 111.02 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.87 127.08 46.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 0.766 . . . . 0.0 109.278 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 ttpt -44.79 123.24 3.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 109.268 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.446 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.0 -163.48 0.85 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.465 1.103 . . . . 0.0 108.321 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.446 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -116.39 -173.25 2.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.484 1.115 . . . . 0.0 109.988 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.5 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 3.4 ttt180 -38.27 -56.4 1.22 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.552 1.157 . . . . 0.0 110.256 -179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' O ' ' A' ' 10' ' ' ARG . 1.2 tp 174.75 103.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.276 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.409 ' O ' ' C ' ' A' ' 13' ' ' TYR . 29.7 mtt -144.64 16.91 1.64 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 1.137 . . . . 0.0 110.942 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.409 ' C ' ' O ' ' A' ' 12' ' ' MET . 96.3 m-85 36.67 83.81 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.485 1.116 . . . . 0.0 111.001 179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -126.81 24.61 6.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 0.0 109.317 179.968 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.419 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -96.99 150.93 20.21 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.444 1.09 . . . . 0.0 108.355 179.953 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.498 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.15 -20.18 29.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 108.282 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.64 HG21 ' CG ' ' A' ' 4' ' ' LYS . 43.5 p -90.63 -67.84 0.82 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.577 1.173 . . . . 0.0 110.457 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.438 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -146.11 -112.42 0.75 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.493 1.121 . . . . 0.0 111.04 179.931 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.0 OUTLIER -113.71 -160.04 0.71 Allowed 'General case' 0 C--N 1.323 -0.553 0 O-C-N 124.534 0.784 . . . . 0.0 110.013 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -84.13 155.65 22.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.529 1.143 . . . . 0.0 108.269 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.466 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 29.6 mtp180 -142.43 86.44 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.305 179.92 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.09 28.14 1.49 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.511 1.132 . . . . 0.0 109.989 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 95.88 -5.32 66.33 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.556 1.16 . . . . 0.0 110.947 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.3 mttt -120.7 126.66 50.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 0.775 . . . . 0.0 109.302 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.465 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -43.43 148.72 0.3 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 108.297 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.466 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.541 0 N-CA-C 110.214 -1.154 . . . . 0.0 110.214 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.482 0 CA-C-O 118.839 -0.6 . . . . 0.0 109.779 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.475 ' N ' ' O ' ' A' ' 14' ' ' ASP . 4.0 tptt -122.3 137.59 54.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.432 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -53.57 132.1 43.29 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.496 1.123 . . . . 0.0 110.979 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB2' HG21 ' A' ' 17' ' ' THR . 6.5 ttpp -39.68 142.98 0.26 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.514 0.773 . . . . 0.0 109.252 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 78.96 11.87 84.74 Favored Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.554 1.159 . . . . 0.0 110.973 179.935 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.432 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -96.19 136.83 36.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.549 0.794 . . . . 0.0 109.227 -179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.401 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 7.1 mttm -55.75 123.94 15.83 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.151 . . . . 0.0 109.289 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.428 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -107.07 -164.2 0.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.478 1.111 . . . . 0.0 108.33 179.962 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.428 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -89.82 -53.39 4.53 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.502 1.127 . . . . 0.0 109.992 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 177.92 -40.38 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.45 1.094 . . . . 0.0 110.326 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 174.06 71.05 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.507 1.129 . . . . 0.0 109.249 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 25.6 mtp -127.89 24.09 6.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.522 1.139 . . . . 0.0 111.04 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 40.3 m-85 37.77 84.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 111.016 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.475 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -137.04 23.33 3.04 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.536 1.147 . . . . 0.0 109.297 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -97.3 152.67 18.66 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 0.0 108.323 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.46 -20.39 29.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.501 1.126 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB2' ' A' ' 4' ' ' LYS . 44.0 p -93.47 -67.29 0.86 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.485 1.115 . . . . 0.0 110.391 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.439 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -141.15 -112.73 0.97 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.504 1.128 . . . . 0.0 110.97 -179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.423 ' O ' ' N ' ' A' ' 26' ' ' GLY . 0.5 OUTLIER -123.38 -171.98 2.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.541 0.789 . . . . 0.0 109.96 -179.971 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.5 t -71.31 148.87 46.67 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.458 1.099 . . . . 0.0 108.235 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.4 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.9 mtt180 -144.07 89.34 2.02 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.54 1.15 . . . . 0.0 110.296 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.92 28.01 1.13 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.425 1.078 . . . . 0.0 110.036 -179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.401 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 94.15 -7.69 72.69 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.522 1.139 . . . . 0.0 111.047 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.4 ' O ' ' N ' ' A' ' 21' ' ' ARG . 1.2 mttt -118.42 129.01 55.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.558 0.799 . . . . 0.0 109.327 179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -48.89 149.57 1.79 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 0.0 108.301 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.55 0 N-CA-C 110.24 -1.144 . . . . 0.0 110.24 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.49 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.448 0 CA-C-O 118.895 -0.574 . . . . 0.0 109.684 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.537 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.1 OUTLIER -123.03 148.61 45.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.15 . . . . 0.0 109.333 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.404 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -66.65 134.64 32.78 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.47 1.106 . . . . 0.0 110.981 -179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.475 ' HB3' HG21 ' A' ' 17' ' ' THR . 5.4 pttp -39.76 128.14 2.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 0.781 . . . . 0.0 109.335 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.71 9.82 53.99 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.528 1.143 . . . . 0.0 111.008 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.537 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -97.1 130.07 44.43 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 0.779 . . . . 0.0 109.305 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.56 125.88 12.3 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 0.0 109.289 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.449 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -105.35 -163.67 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 0.0 108.312 179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.449 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -97.74 -64.02 1.08 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.954 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.476 ' O ' ' CB ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -173.95 36.85 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.517 1.136 . . . . 0.0 110.324 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.476 ' CB ' ' O ' ' A' ' 10' ' ' ARG . 0.6 OUTLIER 85.59 63.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.08 . . . . 0.0 109.266 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 17.1 mtp -115.76 31.55 6.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.111 . . . . 0.0 110.995 179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 97.5 m-85 38.22 78.94 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.501 1.125 . . . . 0.0 110.955 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -136.49 21.3 3.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 109.263 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.438 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.8 m -97.96 150.24 21.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.49 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.34 -20.3 28.52 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 108.311 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.488 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.7 p -94.52 -68.4 0.8 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 0.0 110.43 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.488 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.06 -110.83 1.12 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.445 1.091 . . . . 0.0 110.957 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.421 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.9 m -135.93 178.72 6.83 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.49 0.759 . . . . 0.0 110.065 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 5.3 t -55.68 145.6 23.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 108.281 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 48.7 mtp180 -143.87 88.07 1.95 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.108 . . . . 0.0 110.305 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.81 25.42 1.47 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.522 1.139 . . . . 0.0 109.997 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.79 -11.67 60.93 Favored Glycine 0 CA--C 1.531 1.086 0 O-C-N 124.463 1.102 . . . . 0.0 110.936 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttt -118.07 130.32 56.08 Favored 'General case' 0 C--N 1.323 -0.561 0 O-C-N 124.499 0.764 . . . . 0.0 109.367 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.08 149.51 1.41 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.567 1.167 . . . . 0.0 108.346 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.305 -1.118 . . . . 0.0 110.305 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.494 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.504 0 CA-C-O 118.899 -0.572 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.599 ' HD2' ' HB1' ' A' ' 6' ' ' ALA . 0.2 OUTLIER -120.33 164.02 16.96 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.457 1.098 . . . . 0.0 109.355 179.986 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.411 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -79.87 134.21 13.34 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.479 1.112 . . . . 0.0 111.006 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.629 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.77 123.95 1.64 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 0.778 . . . . 0.0 109.269 179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 102.36 10.18 39.51 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.452 1.095 . . . . 0.0 110.979 179.945 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.599 ' HB1' ' HD2' ' A' ' 2' ' ' LYS . . . -98.51 125.41 43.71 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.5 0.765 . . . . 0.0 109.297 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 12.1 pttt -43.78 127.21 5.01 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.442 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -115.43 -163.77 0.91 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.517 1.136 . . . . 0.0 108.335 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.442 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -117.21 -173.17 2.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.544 1.152 . . . . 0.0 110.02 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.623 ' O ' HD12 ' A' ' 11' ' ' LEU . 3.5 tmt_? -37.88 -56.45 1.11 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 110.254 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.623 HD12 ' O ' ' A' ' 10' ' ' ARG . 0.1 OUTLIER 174.53 104.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 179.948 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.416 ' O ' ' C ' ' A' ' 13' ' ' TYR . 26.1 mtp -146.7 17.22 1.28 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 0.0 111.011 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.416 ' C ' ' O ' ' A' ' 12' ' ' MET . 53.8 m-85 36.19 83.95 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.516 1.135 . . . . 0.0 111.034 -179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.464 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -125.94 24.21 7.05 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 0.0 109.36 -179.996 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.435 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -98.08 149.84 22.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 0.0 108.39 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.494 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.43 -20.12 28.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 108.296 -179.983 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.629 HG21 ' HB3' ' A' ' 4' ' ' LYS . 69.9 p -89.26 -65.49 1.01 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.453 1.096 . . . . 0.0 110.359 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -149.69 -113.84 0.68 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.555 1.159 . . . . 0.0 111.021 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -112.15 -158.56 0.65 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.549 0.794 . . . . 0.0 110.002 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -87.16 155.92 19.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.296 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.445 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 24.9 mtp180 -145.33 88.8 1.89 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 110.269 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.49 27.65 1.37 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.542 1.151 . . . . 0.0 109.994 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 94.53 -4.8 69.91 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -120.17 128.84 53.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.471 0.748 . . . . 0.0 109.293 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.472 ' O ' ' N ' ' A' ' 5' ' ' GLY . 2.8 m -44.88 147.37 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.12 . . . . 0.0 108.309 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.445 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.825 0 N-CA-C 110.273 -1.131 . . . . 0.0 110.273 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.5 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.463 0 CA-C-O 118.846 -0.597 . . . . 0.0 109.789 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.505 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.6 OUTLIER -123.33 150.31 43.79 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.985 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.407 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -67.46 131.96 29.75 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.476 1.11 . . . . 0.0 111.036 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.649 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.3 OUTLIER -40.12 126.91 2.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.409 0.711 . . . . 0.0 109.328 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.464 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.39 7.65 48.51 Favored Glycine 0 CA--C 1.529 0.921 0 O-C-N 124.495 1.122 . . . . 0.0 111.049 -179.909 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.505 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -96.27 131.73 42.47 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.443 0.731 . . . . 0.0 109.303 -179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -52.26 128.88 26.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.291 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.445 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.43 -163.79 0.87 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 108.276 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.445 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -94.8 -53.73 3.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 0.0 109.931 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -176.53 -50.51 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.459 1.1 . . . . 0.0 110.278 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -174.92 57.88 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.477 1.111 . . . . 0.0 109.312 -179.924 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 31.3 mtp -107.91 20.05 19.25 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.481 1.113 . . . . 0.0 111.027 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.488 ' CD1' ' OG ' ' A' ' 19' ' ' SER . 98.1 m-85 37.83 84.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.556 1.16 . . . . 0.0 110.949 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.467 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -135.98 23.15 3.3 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.559 1.162 . . . . 0.0 109.248 -179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.429 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 6.1 m -97.62 150.4 21.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.522 1.139 . . . . 0.0 108.271 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.5 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.84 -20.39 29.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.306 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.649 HG21 ' HB3' ' A' ' 4' ' ' LYS . 35.2 p -92.62 -67.55 0.85 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 110.396 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.459 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -140.54 -110.4 0.85 Allowed Glycine 0 CA--C 1.53 0.97 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.488 ' OG ' ' CD1' ' A' ' 13' ' ' TYR . 0.5 OUTLIER -127.89 -171.85 2.54 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.511 0.771 . . . . 0.0 110.014 179.993 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.0 t -67.94 150.13 48.9 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 0.0 108.327 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.465 ' N ' ' O ' ' A' ' 24' ' ' LYS . 28.0 mtp180 -145.22 89.27 1.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.589 1.181 . . . . 0.0 110.293 -179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.48 23.81 1.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 0.0 109.958 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 99.78 -9.65 60.32 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.427 1.079 . . . . 0.0 110.99 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.5 OUTLIER -118.39 132.98 56.24 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.52 0.777 . . . . 0.0 109.314 179.986 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.464 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -49.52 147.8 3.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 0.0 108.258 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.457 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.237 -1.145 . . . . 0.0 110.237 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.474 0 CA-C-O 118.851 -0.595 . . . . 0.0 109.754 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.461 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -122.28 150.44 42.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.272 -179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.431 ' O ' ' HB2' ' A' ' 6' ' ' ALA . . . -65.46 134.1 35.83 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.549 1.156 . . . . 0.0 111.037 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.761 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.68 141.19 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 0.763 . . . . 0.0 109.313 -179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.84 11.94 83.3 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.522 1.139 . . . . 0.0 111.038 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.431 ' HB2' ' O ' ' A' ' 3' ' ' GLY . . . -94.76 133.21 38.7 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.481 0.753 . . . . 0.0 109.242 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -53.4 123.52 12.22 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.558 1.161 . . . . 0.0 109.357 179.894 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -106.01 -165.38 1.09 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -94.22 -48.52 6.15 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.522 1.139 . . . . 0.0 110.006 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 21.4 ttt180 179.89 -54.67 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.449 1.093 . . . . 0.0 110.272 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.433 ' O ' HD23 ' A' ' 11' ' ' LEU . 0.8 OUTLIER -173.94 60.09 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.535 1.147 . . . . 0.0 109.352 179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 41.9 mtp -112.05 19.76 17.53 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 110.977 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 54.3 m-85 39.57 82.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.445 1.09 . . . . 0.0 111.01 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.4 OUTLIER -131.73 20.64 4.63 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 0.0 109.274 -179.966 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -95.25 151.84 18.88 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 108.283 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -84.55 -19.86 32.46 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.126 . . . . 0.0 108.303 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.761 HG21 ' HB3' ' A' ' 4' ' ' LYS . 33.9 p -93.1 -67.59 0.85 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.446 1.091 . . . . 0.0 110.462 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.46 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.22 -115.18 1.1 Allowed Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.461 1.101 . . . . 0.0 111.008 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.411 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 3.7 m -117.09 -164.58 0.99 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 0.723 . . . . 0.0 110.02 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 2.4 t -78.17 152.2 32.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.46 1.1 . . . . 0.0 108.309 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.448 ' N ' ' O ' ' A' ' 24' ' ' LYS . 9.7 mtp180 -141.29 86.32 2.01 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.621 1.2 . . . . 0.0 110.289 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.35 27.27 1.47 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.46 -7.61 63.84 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.572 1.17 . . . . 0.0 111.027 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.448 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -119.37 127.75 53.44 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.469 0.746 . . . . 0.0 109.297 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -46.35 148.52 0.91 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.407 1.067 . . . . 0.0 108.302 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--O 1.219 -0.823 0 N-CA-C 110.313 -1.115 . . . . 0.0 110.313 -179.995 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.841 -0.6 . . . . 0.0 109.743 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.487 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.5 mptt -120.75 143.15 48.94 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.558 1.162 . . . . 0.0 109.376 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -61.9 134.92 46.53 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.51 1.131 . . . . 0.0 110.977 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.636 ' HB3' HG21 ' A' ' 17' ' ' THR . 1.5 pttm -39.94 129.98 2.07 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.294 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.422 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.39 14.48 57.12 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.48 1.113 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.487 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -103.71 134.51 46.91 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.52 0.776 . . . . 0.0 109.264 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.34 124.06 5.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 0.0 109.268 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -131.19 173.92 10.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.436 1.085 . . . . 0.0 108.327 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.8 m -80.92 -173.98 4.55 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.501 1.126 . . . . 0.0 109.985 -179.932 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 6.1 mtt180 -73.91 76.5 1.65 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.464 1.102 . . . . 0.0 110.366 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.406 ' HA ' HD13 ' A' ' 11' ' ' LEU . 4.1 mm? 54.51 84.38 0.07 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.512 1.133 . . . . 0.0 109.27 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 18.3 mtt -131.96 20.16 4.55 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.449 1.093 . . . . 0.0 110.985 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 10.7 m-85 43.98 80.84 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.136 . . . . 0.0 110.949 -179.954 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.476 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -140.9 20.15 2.31 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.311 179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.9 m -98.94 151.15 21.2 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 0.0 108.343 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.95 -19.9 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.557 1.16 . . . . 0.0 108.264 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.636 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.7 p -94.99 -68.59 0.79 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.543 1.152 . . . . 0.0 110.487 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.448 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -135.16 -110.9 1.12 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.41 1.068 . . . . 0.0 111.018 179.92 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.419 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 0.9 OUTLIER -133.38 177.15 7.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.469 0.746 . . . . 0.0 110.058 -179.997 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -58.0 147.2 30.02 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.134 . . . . 0.0 108.258 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.459 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 25.6 mtp85 -146.39 89.52 1.86 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 110.314 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 74.22 28.95 1.35 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.145 . . . . 0.0 109.994 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.99 -9.32 72.93 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.44 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -118.34 130.3 55.93 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.57 0.806 . . . . 0.0 109.274 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.422 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -50.38 149.05 3.24 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 108.284 179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.459 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.522 0.518 0 N-CA-C 110.29 -1.124 . . . . 0.0 110.29 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.486 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.523 0 CA-C-O 118.906 -0.569 . . . . 0.0 109.76 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' HG2' ' CB ' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.96 166.89 14.32 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.492 1.12 . . . . 0.0 109.365 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -85.42 137.42 15.35 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.48 1.113 . . . . 0.0 111.051 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.408 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.0 OUTLIER -39.66 125.48 1.81 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 0.771 . . . . 0.0 109.312 179.989 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 103.38 7.28 43.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.452 1.095 . . . . 0.0 111.052 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.469 ' CB ' ' HG2' ' A' ' 2' ' ' LYS . . . -95.46 134.05 38.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.573 0.808 . . . . 0.0 109.301 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -53.91 125.11 17.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.453 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -103.17 -163.13 0.96 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.123 . . . . 0.0 108.235 -179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.453 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -103.72 -43.86 5.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 109.948 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 5.1 ttp180 177.56 -48.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.514 1.134 . . . . 0.0 110.319 -179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 176.62 56.75 0.0 OUTLIER 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.585 1.178 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 15.9 mtp -109.13 22.36 15.97 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.442 1.089 . . . . 0.0 111.023 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 17.2 m-85 38.08 84.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.517 1.136 . . . . 0.0 110.987 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -131.45 20.64 4.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.477 1.11 . . . . 0.0 109.348 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.5 m -97.04 146.73 24.73 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 108.375 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.486 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.77 -20.36 29.35 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.525 1.14 . . . . 0.0 108.334 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.484 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 29.9 p -92.97 -67.78 0.84 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 110.395 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.484 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.83 -112.44 1.25 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.521 1.138 . . . . 0.0 110.945 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.441 ' O ' ' N ' ' A' ' 26' ' ' GLY . 41.7 m -137.02 178.41 7.1 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.515 0.773 . . . . 0.0 110.011 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 8.6 t -55.19 143.4 27.76 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.11 . . . . 0.0 108.326 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.437 ' N ' ' O ' ' A' ' 24' ' ' LYS . 0.4 OUTLIER -143.44 88.69 2.02 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.553 1.158 . . . . 0.0 110.291 -179.972 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.56 26.88 1.41 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.467 1.104 . . . . 0.0 110.075 -179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.77 -11.35 64.52 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.483 1.114 . . . . 0.0 111.089 -179.924 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.437 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -118.62 130.68 56.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.492 0.76 . . . . 0.0 109.284 179.959 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.467 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -47.48 150.64 0.91 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.441 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.545 0 N-CA-C 110.312 -1.115 . . . . 0.0 110.312 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.521 0 CA-C-O 118.904 -0.57 . . . . 0.0 109.718 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.492 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -122.57 163.58 19.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.473 1.108 . . . . 0.0 109.309 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -80.03 135.61 15.38 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.021 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.423 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 127.6 2.07 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 0.765 . . . . 0.0 109.259 -179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 97.24 10.99 53.62 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.492 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 137.71 37.26 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.462 0.742 . . . . 0.0 109.241 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -51.24 124.0 10.75 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.6 p -132.27 171.43 13.7 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.478 1.111 . . . . 0.0 108.368 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -80.57 179.47 7.74 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.456 1.097 . . . . 0.0 109.934 -179.932 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.76 -47.7 2.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.158 . . . . 0.0 110.31 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 171.05 86.16 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 109.308 -179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 20.2 mtp -123.04 23.55 9.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.509 1.131 . . . . 0.0 110.99 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 69.5 m-85 42.41 78.82 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 110.986 179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.479 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.7 OUTLIER -129.56 20.53 5.62 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.492 1.12 . . . . 0.0 109.277 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.9 m -100.34 148.41 24.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 108.308 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.83 -20.1 28.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.443 1.089 . . . . 0.0 108.254 -179.899 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.469 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 30.7 p -93.13 -67.91 0.83 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.43 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.469 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.29 -110.99 1.07 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.415 1.072 . . . . 0.0 111.061 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.416 ' O ' ' N ' ' A' ' 26' ' ' GLY . 5.1 m -133.74 -179.39 5.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 0.75 . . . . 0.0 109.978 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -60.27 147.6 39.66 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 108.283 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.46 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 42.9 mtp180 -147.15 90.17 1.86 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.304 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.21 28.8 1.37 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.037 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 93.13 -7.41 76.1 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.492 1.12 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.419 ' O ' ' N ' ' A' ' 21' ' ' ARG . 12.2 mttp -120.72 129.7 53.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.486 0.757 . . . . 0.0 109.317 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -48.35 148.96 1.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.53 1.143 . . . . 0.0 108.317 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.46 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.219 -0.834 0 N-CA-C 110.309 -1.116 . . . . 0.0 110.309 -179.949 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.491 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.501 0 CA-C-O 118.928 -0.558 . . . . 0.0 109.751 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.466 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.4 OUTLIER -123.74 155.13 38.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 109.264 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.409 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.1 134.1 22.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.562 1.164 . . . . 0.0 110.924 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.76 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.99 132.55 1.8 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 109.384 179.955 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 92.32 10.52 60.7 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.488 1.118 . . . . 0.0 110.998 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HD2' ' A' ' 2' ' ' LYS . . . -98.08 125.07 42.9 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 0.761 . . . . 0.0 109.332 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.55 126.47 4.44 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.351 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.443 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -115.42 -163.93 0.92 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.116 . . . . 0.0 108.286 -179.973 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.443 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -114.59 -173.41 2.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.548 1.155 . . . . 0.0 110.025 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.41 ' C ' ' O ' ' A' ' 9' ' ' SER . 0.3 OUTLIER -38.11 -59.02 0.9 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.141 . . . . 0.0 110.367 179.991 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 177.24 102.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.509 1.131 . . . . 0.0 109.294 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.419 ' O ' ' C ' ' A' ' 13' ' ' TYR . 19.2 mtt -145.4 16.97 1.51 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.956 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.419 ' C ' ' O ' ' A' ' 12' ' ' MET . 85.7 m-85 36.42 83.79 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.545 1.153 . . . . 0.0 111.023 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.466 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -125.79 25.0 6.98 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 109.366 179.962 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.42 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.2 m -96.51 151.1 19.9 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 108.305 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.491 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.56 -19.89 28.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 108.298 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.76 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.6 p -90.89 -67.59 0.84 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 110.377 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.436 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.58 -113.59 0.84 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.505 1.128 . . . . 0.0 111.098 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 2.2 m -113.68 -160.44 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.486 0.757 . . . . 0.0 110.014 179.898 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.63 154.77 21.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 108.312 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.407 ' N ' ' O ' ' A' ' 24' ' ' LYS . 1.0 OUTLIER -145.54 89.84 1.96 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.423 1.077 . . . . 0.0 110.343 -179.944 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.4 29.34 1.23 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.473 1.108 . . . . 0.0 110.014 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.45 -3.74 79.37 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.484 1.115 . . . . 0.0 111.048 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.407 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.8 OUTLIER -120.92 127.26 51.67 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.508 0.769 . . . . 0.0 109.265 -179.919 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.8 m -44.32 148.59 0.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.496 1.122 . . . . 0.0 108.281 179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.401 ' O ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.557 0 N-CA-C 110.274 -1.13 . . . . 0.0 110.274 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.0 OUTLIER . . . . . 0 N--CA 1.449 -0.497 0 CA-C-O 118.911 -0.566 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.478 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.0 OUTLIER -120.57 160.87 22.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.439 1.087 . . . . 0.0 109.372 -179.992 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.408 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -76.99 134.94 15.7 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.547 1.154 . . . . 0.0 111.025 179.934 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.644 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.77 128.31 2.05 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 0.747 . . . . 0.0 109.307 179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 95.33 11.73 55.46 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.459 1.099 . . . . 0.0 111.019 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.438 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.13 141.88 31.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 0.764 . . . . 0.0 109.306 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -53.63 123.88 13.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.551 1.157 . . . . 0.0 109.314 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.8 p -136.74 166.2 24.14 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 108.289 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.44 ' O ' ' N ' ' A' ' 11' ' ' LEU . 1.7 m -82.99 -175.66 5.95 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.449 1.093 . . . . 0.0 109.955 -179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.688 ' O ' HD12 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -38.33 -30.56 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 110.271 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.688 HD12 ' O ' ' A' ' 10' ' ' ARG . 0.2 OUTLIER 176.68 -96.99 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 109.264 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.434 ' O ' ' C ' ' A' ' 13' ' ' TYR . 37.9 mtp 58.69 14.72 3.29 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 0.0 111.014 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.434 ' C ' ' O ' ' A' ' 12' ' ' MET . 60.5 m-85 34.61 80.42 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.487 1.117 . . . . 0.0 110.985 179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.478 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER -123.24 18.74 9.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.487 1.117 . . . . 0.0 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.439 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 5.6 m -100.3 148.05 25.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.78 -20.33 29.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.53 1.144 . . . . 0.0 108.332 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.644 HG21 ' HB3' ' A' ' 4' ' ' LYS . 70.0 p -91.53 -64.62 1.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.111 . . . . 0.0 110.467 179.907 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . . . . . . . . . . . -143.45 -109.99 0.72 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' N ' ' A' ' 26' ' ' GLY . 74.5 m -129.52 -178.08 4.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 0.757 . . . . 0.0 109.988 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 t -64.88 149.11 50.14 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.544 1.152 . . . . 0.0 108.217 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.458 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 19.6 mtp85 -146.93 90.79 1.94 Allowed 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.497 1.123 . . . . 0.0 110.311 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.9 29.39 1.43 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.532 1.145 . . . . 0.0 110.025 -179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.06 -6.33 78.9 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.427 1.08 . . . . 0.0 110.956 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.435 ' O ' ' N ' ' A' ' 21' ' ' ARG . 7.9 mttt -120.65 130.08 53.98 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 0.774 . . . . 0.0 109.332 179.931 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.454 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.34 148.48 2.62 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.1 . . . . 0.0 108.304 179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.458 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.571 0 N-CA-C 110.279 -1.128 . . . . 0.0 110.279 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.494 0 CA-C-O 118.831 -0.604 . . . . 0.0 109.809 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.45 144.16 50.24 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 109.303 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -64.79 136.62 38.53 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.529 1.143 . . . . 0.0 110.931 -179.948 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -40.19 126.84 2.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.471 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.54 7.81 47.7 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.448 1.092 . . . . 0.0 111.027 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -95.42 132.39 40.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 0.755 . . . . 0.0 109.316 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 2.8 tttt -54.19 128.68 32.05 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.517 1.136 . . . . 0.0 109.34 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.448 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -111.57 -163.74 0.87 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.567 1.167 . . . . 0.0 108.308 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.448 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -98.22 -45.32 6.24 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.456 1.098 . . . . 0.0 110.037 -179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 178.25 -52.11 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.514 1.133 . . . . 0.0 110.347 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -176.48 57.4 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 109.318 179.925 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 19.9 mtt -106.56 22.07 16.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.568 1.167 . . . . 0.0 111.029 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 96.5 m-85 37.88 84.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.461 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -136.26 23.26 3.23 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.577 1.173 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.437 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 7.4 m -96.86 150.36 20.82 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.125 . . . . 0.0 108.309 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.62 -20.53 27.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.544 1.152 . . . . 0.0 108.234 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.454 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 40.0 p -93.31 -68.01 0.83 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.457 1.098 . . . . 0.0 110.402 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.454 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -137.57 -110.11 0.96 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.56 1.163 . . . . 0.0 111.054 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.45 ' N ' ' O ' ' A' ' 26' ' ' GLY . 74.0 m -131.73 -178.27 4.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.539 0.787 . . . . 0.0 110.021 179.933 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -62.33 149.47 42.12 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.466 1.104 . . . . 0.0 108.287 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.433 ' N ' ' O ' ' A' ' 24' ' ' LYS . 12.4 mtt180 -150.39 93.59 2.0 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 0.0 110.258 -179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.24 27.29 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 109.973 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.71 -7.39 77.22 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.488 1.117 . . . . 0.0 110.946 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.433 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -121.19 134.75 55.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 0.744 . . . . 0.0 109.352 179.986 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.471 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -50.9 148.35 4.25 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.57 1.169 . . . . 0.0 108.277 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.45 ' O ' ' N ' ' A' ' 19' ' ' SER . . . . . . . . 0 CA--C 1.523 0.573 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.488 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 1.2 p . . . . . 0 N--CA 1.449 -0.509 0 CA-C-O 118.86 -0.59 . . . . 0.0 109.758 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.465 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.32 146.93 46.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 109.333 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -63.29 132.77 42.29 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.483 1.115 . . . . 0.0 110.986 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.738 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -40.03 132.49 1.83 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 0.787 . . . . 0.0 109.284 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 88.18 14.72 61.85 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.545 1.153 . . . . 0.0 110.962 179.946 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -102.07 125.5 48.78 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 0.763 . . . . 0.0 109.296 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.5 tptm -42.34 123.7 2.61 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 109.272 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.433 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -111.19 -164.01 0.89 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.539 1.149 . . . . 0.0 108.281 179.961 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.46 ' O ' ' N ' ' A' ' 11' ' ' LEU . 1.7 m -112.56 -172.82 2.12 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 0.0 110.021 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -65.91 71.36 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 0.0 110.243 -179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.629 HD11 ' CE1' ' A' ' 13' ' ' TYR . 1.1 tm? 53.71 97.57 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.506 1.129 . . . . 0.0 109.254 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.413 ' O ' ' C ' ' A' ' 13' ' ' TYR . 4.3 mtt -145.14 16.75 1.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 110.962 179.94 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.629 ' CE1' HD11 ' A' ' 11' ' ' LEU . 95.9 m-85 36.62 84.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.509 1.131 . . . . 0.0 111.017 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.465 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -138.44 27.09 2.56 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.549 1.156 . . . . 0.0 109.322 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.428 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 9.1 m -98.67 153.77 18.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 108.312 -179.926 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.488 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.02 -20.19 27.57 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.523 1.14 . . . . 0.0 108.279 -179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.738 HG21 ' HB3' ' A' ' 4' ' ' LYS . 43.3 p -92.08 -68.01 0.82 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 0.0 110.404 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.434 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -145.51 -111.41 0.72 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.485 1.116 . . . . 0.0 111.056 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -114.99 -167.08 1.18 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.549 0.793 . . . . 0.0 109.949 -179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -77.47 155.17 31.89 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 0.0 108.298 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.465 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 47.5 mtp180 -140.37 84.39 1.95 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.475 1.109 . . . . 0.0 110.247 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.61 28.59 1.65 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.582 1.176 . . . . 0.0 110.055 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.08 -6.25 63.84 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.5 1.125 . . . . 0.0 111.008 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.441 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -120.11 125.42 48.23 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.395 0.703 . . . . 0.0 109.34 179.984 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.409 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -44.65 148.86 0.46 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.457 1.098 . . . . 0.0 108.273 -179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.465 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--O 1.218 -0.859 0 N-CA-C 110.245 -1.142 . . . . 0.0 110.245 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.489 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.448 -0.528 0 CA-C-O 118.861 -0.59 . . . . 0.0 109.742 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.517 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 1.6 tptt -122.0 165.56 15.82 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.436 1.085 . . . . 0.0 109.28 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.413 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -81.55 135.03 13.8 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.513 1.133 . . . . 0.0 111.006 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.461 ' CG ' HG21 ' A' ' 17' ' ' THR . 2.9 pttt -39.7 123.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 0.77 . . . . 0.0 109.265 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 101.53 11.26 38.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.457 1.098 . . . . 0.0 111.037 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.517 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.69 140.35 34.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 0.733 . . . . 0.0 109.279 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 16.4 mtpt -54.48 121.29 8.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 179.93 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 0.9 OUTLIER -123.17 -173.28 2.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 108.321 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -79.45 -69.86 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 110.011 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.43 -38.94 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.513 1.133 . . . . 0.0 110.253 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -171.56 51.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 2.7 mtt -105.41 19.39 20.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.463 1.102 . . . . 0.0 110.958 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.403 ' CD1' ' OG ' ' A' ' 19' ' ' SER . 24.4 m-85 40.7 59.19 2.23 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.535 1.147 . . . . 0.0 111.004 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.492 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.1 p-10 -110.51 17.4 20.8 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 109.276 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.444 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -100.5 147.66 25.64 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.466 1.104 . . . . 0.0 108.267 -179.941 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.489 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -87.19 -19.94 27.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.543 1.152 . . . . 0.0 108.295 179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.475 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 31.7 p -93.76 -68.2 0.81 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 110.378 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.475 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -134.11 -111.52 1.22 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.562 1.164 . . . . 0.0 111.004 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.449 ' O ' ' N ' ' A' ' 26' ' ' GLY . 15.1 m -136.78 177.28 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.547 0.792 . . . . 0.0 109.987 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.9 t -55.36 145.28 22.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.475 1.109 . . . . 0.0 108.297 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.461 ' CD ' ' HA3' ' A' ' 26' ' ' GLY . 50.6 mtp180 -143.35 86.55 1.9 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.474 1.109 . . . . 0.0 110.31 -179.934 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 73.89 27.89 1.61 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.49 1.119 . . . . 0.0 110.054 -179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 97.94 -11.3 64.21 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.46 1.1 . . . . 0.0 111.034 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 2.0 mtmt -117.74 128.44 54.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.557 0.798 . . . . 0.0 109.312 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.461 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.7 m -47.75 149.84 1.18 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.4 1.062 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.461 ' HA3' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.548 0 N-CA-C 110.25 -1.14 . . . . 0.0 110.25 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.493 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.483 0 CA-C-O 118.873 -0.584 . . . . 0.0 109.746 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.494 ' N ' ' O ' ' A' ' 14' ' ' ASP . 3.4 tttt -126.56 131.03 51.64 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -50.93 135.47 30.48 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.488 1.118 . . . . 0.0 111.009 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.43 ' HG2' ' N ' ' A' ' 5' ' ' GLY . 0.1 OUTLIER -40.05 140.47 0.57 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 0.756 . . . . 0.0 109.287 -179.948 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.43 ' N ' ' HG2' ' A' ' 4' ' ' LYS . . . 81.7 12.2 81.88 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.461 1.101 . . . . 0.0 110.987 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.41 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -100.43 131.97 46.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.423 0.719 . . . . 0.0 109.282 179.968 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.66 125.93 4.3 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 109.265 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 2.6 p -138.56 171.99 13.55 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 0.0 108.239 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.7 m -79.76 176.37 9.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.97 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.97 -53.58 1.74 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 110.299 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 179.16 81.75 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.477 1.11 . . . . 0.0 109.318 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 8.1 mtt -118.75 26.62 9.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 0.0 111.026 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 75.5 m-85 39.38 79.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 0.0 110.931 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.494 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.6 OUTLIER -134.47 23.67 3.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.459 1.1 . . . . 0.0 109.304 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.431 ' SG ' ' C ' ' A' ' 19' ' ' SER . 14.8 m -101.97 150.39 23.26 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.568 1.168 . . . . 0.0 108.259 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.493 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -86.3 -19.83 29.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 108.343 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 45.5 p -94.81 -68.68 0.79 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.425 1.078 . . . . 0.0 110.374 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.68 -108.91 0.92 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.448 1.092 . . . . 0.0 111.0 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.431 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 17.3 m -131.86 -177.65 4.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.484 0.755 . . . . 0.0 110.052 179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -65.11 148.27 51.96 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 108.367 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.448 ' HB3' ' NH1' ' A' ' 21' ' ' ARG . 15.7 mtp-105 -151.03 94.37 2.05 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 74.67 29.68 1.09 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 109.99 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 87.57 -4.15 86.03 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.473 1.108 . . . . 0.0 110.982 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 2.8 mttp -122.63 128.21 50.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.565 0.803 . . . . 0.0 109.342 179.929 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.0 149.65 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.445 1.091 . . . . 0.0 108.31 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.414 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--O 1.218 -0.878 0 N-CA-C 110.214 -1.155 . . . . 0.0 110.214 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.497 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.45 -0.462 0 CA-C-O 118.858 -0.591 . . . . 0.0 109.762 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.471 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.8 OUTLIER -119.72 151.51 38.64 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.328 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.463 ' O ' ' CB ' ' A' ' 6' ' ' ALA . . . -65.91 134.0 34.59 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.436 1.085 . . . . 0.0 111.011 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.706 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.85 137.07 0.97 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 0.792 . . . . 0.0 109.332 179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 80.81 16.01 76.23 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.48 1.113 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.463 ' CB ' ' O ' ' A' ' 3' ' ' GLY . . . -101.84 140.72 35.75 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 0.79 . . . . 0.0 109.282 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.58 123.82 8.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.516 1.135 . . . . 0.0 109.306 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.7 p -135.37 174.49 10.55 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.481 1.113 . . . . 0.0 108.208 -179.907 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -79.91 173.41 12.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 109.998 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.503 ' CG ' HD23 ' A' ' 11' ' ' LEU . 0.0 OUTLIER -41.48 -56.29 2.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 110.23 -179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.503 HD23 ' CG ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER -172.41 77.02 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.523 1.139 . . . . 0.0 109.26 -179.959 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 10.9 mtt -118.23 18.68 13.7 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.983 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 97.9 m-85 41.72 84.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 179.935 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.471 ' O ' ' N ' ' A' ' 2' ' ' LYS . 1.0 OUTLIER -135.83 20.02 3.28 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 179.941 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.424 ' SG ' ' C ' ' A' ' 19' ' ' SER . 4.5 m -98.08 151.56 20.23 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.558 1.162 . . . . 0.0 108.309 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.497 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.39 -19.97 30.57 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.129 . . . . 0.0 108.338 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.706 HG21 ' HB3' ' A' ' 4' ' ' LYS . 44.4 p -94.02 -67.44 0.86 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.368 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.433 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.67 -114.08 1.2 Allowed Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.537 1.148 . . . . 0.0 110.991 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 38.2 m -125.17 -175.45 3.31 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.4 0.706 . . . . 0.0 109.993 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -69.43 150.25 47.44 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.53 1.144 . . . . 0.0 108.263 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 19.5 mtt180 -148.83 92.23 1.96 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.406 1.066 . . . . 0.0 110.331 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.9 27.66 1.17 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.052 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.96 -5.26 78.93 Favored Glycine 0 CA--C 1.529 0.92 0 O-C-N 124.435 1.085 . . . . 0.0 110.995 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 1.7 mtpp -120.31 130.84 54.62 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.452 0.736 . . . . 0.0 109.29 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.9 m -51.73 146.11 8.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 108.252 -179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.523 0.558 0 N-CA-C 110.261 -1.135 . . . . 0.0 110.261 179.99 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.492 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.515 0 CA-C-O 118.914 -0.565 . . . . 0.0 109.713 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.47 ' N ' ' O ' ' A' ' 14' ' ' ASP . 11.4 tptt -121.16 156.78 31.62 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.129 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.403 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -71.65 132.84 20.61 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.546 1.153 . . . . 0.0 111.025 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.656 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.81 126.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.483 0.755 . . . . 0.0 109.236 -179.947 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.45 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 96.49 13.39 48.09 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.459 1.099 . . . . 0.0 111.05 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.45 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -100.1 138.09 37.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.525 0.779 . . . . 0.0 109.295 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.4 ' HA ' ' O ' ' A' ' 23' ' ' GLY . 0.0 OUTLIER -49.36 123.56 7.72 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.493 1.121 . . . . 0.0 109.31 -179.974 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 1.8 p -136.84 171.47 14.45 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.521 1.138 . . . . 0.0 108.315 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . . . . . . . . . 1.8 m -79.91 174.96 11.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 110.013 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.88 -57.01 1.29 Allowed 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.468 1.105 . . . . 0.0 110.264 -179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -170.92 85.21 0.1 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 0.0 109.342 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 3.8 mtm -120.3 18.62 12.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.132 . . . . 0.0 110.975 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.596 ' CE1' ' OG ' ' A' ' 19' ' ' SER . 56.1 m-85 39.22 74.11 0.1 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 110.954 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.47 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.8 OUTLIER -126.55 19.13 7.4 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.133 . . . . 0.0 109.3 179.957 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.425 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.4 m -97.42 150.68 20.76 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.433 1.083 . . . . 0.0 108.336 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.492 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.7 m -85.27 -20.07 30.62 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.53 1.144 . . . . 0.0 108.244 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.656 HG21 ' HB3' ' A' ' 4' ' ' LYS . 26.2 p -94.03 -68.03 0.82 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 0.0 110.431 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.499 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -136.56 -113.97 1.29 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.517 1.135 . . . . 0.0 110.995 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.596 ' OG ' ' CE1' ' A' ' 13' ' ' TYR . 40.8 m -128.82 -177.57 4.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 0.779 . . . . 0.0 109.974 -179.955 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -66.03 150.48 48.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 108.327 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 89.6 mtt180 -156.09 97.78 1.82 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.268 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 76.53 23.75 1.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.464 1.103 . . . . 0.0 109.983 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . 0.4 ' O ' ' HA ' ' A' ' 7' ' ' LYS . . . 90.13 -2.64 81.74 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.524 1.14 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.22 129.73 51.3 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.467 0.745 . . . . 0.0 109.264 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 5' ' ' GLY . 1.8 m -49.13 145.14 4.4 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.452 1.095 . . . . 0.0 108.314 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.42 ' C ' ' O ' ' A' ' 25' ' ' CYS . . . . . . . . 0 C--O 1.219 -0.797 0 N-CA-C 110.302 -1.119 . . . . 0.0 110.302 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.503 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.449 -0.49 0 CA-C-O 118.874 -0.584 . . . . 0.0 109.782 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.498 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -120.46 155.59 33.21 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.125 . . . . 0.0 109.275 -179.962 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.41 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -69.47 131.66 24.5 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.503 1.127 . . . . 0.0 110.963 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.696 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.0 OUTLIER -39.74 128.59 2.04 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.535 0.785 . . . . 0.0 109.294 179.963 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.466 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 91.55 15.39 55.16 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.51 1.131 . . . . 0.0 111.005 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.498 ' HB3' ' HB3' ' A' ' 2' ' ' LYS . . . -99.01 136.25 39.25 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.491 0.76 . . . . 0.0 109.301 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.53 130.46 35.93 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.411 1.069 . . . . 0.0 109.287 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.451 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -112.91 -163.43 0.85 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 108.35 179.924 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.451 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.8 m -119.32 70.21 0.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.993 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 72.12 -62.45 0.46 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.524 1.14 . . . . 0.0 110.319 -179.942 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 176.21 101.41 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.561 1.163 . . . . 0.0 109.311 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . . . . . . . . . 13.7 mtt -143.2 24.79 1.77 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 111.018 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 36.8 m-85 37.78 84.39 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 111.054 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.473 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -138.87 24.6 2.58 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 0.0 109.339 -179.946 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.407 ' SG ' ' C ' ' A' ' 19' ' ' SER . 5.0 m -95.85 152.05 18.84 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 108.297 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.503 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.87 -20.49 29.01 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.487 1.117 . . . . 0.0 108.297 -179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.696 HG21 ' HB3' ' A' ' 4' ' ' LYS . 39.2 p -93.37 -68.09 0.82 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.512 1.132 . . . . 0.0 110.373 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.443 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -138.0 -113.25 1.16 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.491 1.12 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' SG ' ' A' ' 15' ' ' CYS . 50.8 m -126.29 -176.81 3.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 0.752 . . . . 0.0 109.939 -179.941 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 4.7 t -67.16 153.57 43.34 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 108.305 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.487 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 7.5 mtp-105 -154.94 96.39 1.84 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.522 1.139 . . . . 0.0 110.261 -179.924 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 75.88 25.76 1.1 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.478 1.111 . . . . 0.0 109.963 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.81 -4.88 79.23 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.524 1.14 . . . . 0.0 111.044 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.46 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.6 OUTLIER -122.67 138.9 54.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 0.747 . . . . 0.0 109.33 179.969 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.466 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.3 m -56.21 145.02 27.71 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 108.261 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.487 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 CA--C 1.523 0.551 0 N-CA-C 110.192 -1.163 . . . . 0.0 110.192 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.495 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.9 OUTLIER . . . . . 0 N--CA 1.449 -0.487 0 CA-C-O 118.865 -0.588 . . . . 0.0 109.78 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.559 ' HG2' ' HB1' ' A' ' 6' ' ' ALA . 0.0 OUTLIER -124.51 166.5 15.93 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.14 . . . . 0.0 109.248 179.973 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.4 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -84.47 138.54 17.15 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.552 1.157 . . . . 0.0 110.933 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.4 ' C ' ' O ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -39.83 122.92 1.51 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.55 0.794 . . . . 0.0 109.255 179.937 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 25' ' ' CYS . . . 108.1 5.38 32.89 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.472 1.107 . . . . 0.0 111.013 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.559 ' HB1' ' HG2' ' A' ' 2' ' ' LYS . . . -91.9 138.74 31.3 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.88 128.62 27.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.476 1.11 . . . . 0.0 109.238 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . . . . . . . . . 8.0 p -153.75 172.34 17.45 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 1.13 . . . . 0.0 108.369 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.42 ' O ' ' C ' ' A' ' 10' ' ' ARG . 1.8 m -91.02 172.88 8.27 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.464 1.102 . . . . 0.0 109.989 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.42 ' C ' ' O ' ' A' ' 9' ' ' SER . 1.0 OUTLIER -37.24 -64.99 0.33 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 110.278 -179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.3 mp -96.94 -112.37 0.14 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.407 ' O ' ' N ' ' A' ' 14' ' ' ASP . 29.5 mtp 45.69 88.8 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.451 1.094 . . . . 0.0 111.044 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . . . . . . . . . 72.1 m-85 -68.8 56.74 0.09 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.501 1.126 . . . . 0.0 111.05 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.485 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -89.13 16.03 7.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.135 . . . . 0.0 109.248 -179.953 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.431 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 4.3 m -96.67 146.91 24.43 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.567 1.167 . . . . 0.0 108.293 179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.495 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -85.0 -19.94 31.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.517 1.136 . . . . 0.0 108.333 179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.44 ' OG1' ' N ' ' A' ' 18' ' ' GLY . 43.0 p -91.31 -66.9 0.89 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.484 1.115 . . . . 0.0 110.388 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.44 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -142.07 -111.52 0.86 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.512 1.132 . . . . 0.0 110.931 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.409 ' O ' ' N ' ' A' ' 26' ' ' GLY . 6.1 m -124.2 -166.35 1.49 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 0.755 . . . . 0.0 109.968 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.41 ' CB ' ' O ' ' A' ' 9' ' ' SER . 1.8 t -75.73 150.68 37.78 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.532 1.145 . . . . 0.0 108.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.2 mtt-85 -146.15 91.52 2.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.567 1.167 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.59 27.54 1.33 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.462 1.102 . . . . 0.0 110.021 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 92.91 -5.22 75.99 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.56 1.163 . . . . 0.0 110.992 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . . . . . . . . . 6.7 mttm -122.49 129.51 52.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.461 0.742 . . . . 0.0 109.349 179.888 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . 0.462 ' O ' ' N ' ' A' ' 5' ' ' GLY . 3.1 m -45.59 149.2 0.61 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 0.0 108.249 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.409 ' N ' ' O ' ' A' ' 19' ' ' SER . . . . . . . . 0 C--N 1.336 0.542 0 N-CA-C 110.26 -1.136 . . . . 0.0 110.26 179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' CYS . . . . . 0.496 ' HB2' ' N ' ' A' ' 16' ' ' CYS . 0.8 OUTLIER . . . . . 0 N--CA 1.45 -0.452 0 CA-C-O 118.847 -0.597 . . . . 0.0 109.755 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.469 ' N ' ' O ' ' A' ' 14' ' ' ASP . 0.1 OUTLIER -121.09 157.77 29.36 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.476 1.11 . . . . 0.0 109.286 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.412 ' O ' ' C ' ' A' ' 4' ' ' LYS . . . -70.42 132.6 23.06 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.486 1.116 . . . . 0.0 111.0 179.945 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' LYS . . . . . 0.75 ' HB3' HG21 ' A' ' 17' ' ' THR . 0.1 OUTLIER -39.62 134.32 1.33 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 0.749 . . . . 0.0 109.283 179.947 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' GLY . . . . . . . . . . . . . . . 84.87 14.72 69.23 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.491 1.12 . . . . 0.0 110.944 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -97.88 123.87 42.04 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.505 0.768 . . . . 0.0 109.356 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.2 mtpt -41.21 127.37 2.81 Favored 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.515 1.134 . . . . 0.0 109.284 -179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' CYS . . . . . 0.455 ' SG ' ' N ' ' A' ' 9' ' ' SER . 0.8 OUTLIER -118.6 -163.35 0.95 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 0.0 108.313 179.945 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' SER . . . . . 0.455 ' N ' ' SG ' ' A' ' 8' ' ' CYS . 1.7 m -110.94 -173.62 2.28 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.508 1.13 . . . . 0.0 109.978 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ARG . . . . . 0.446 ' O ' HD23 ' A' ' 11' ' ' LEU . 3.7 ptp180 -41.95 -51.26 4.45 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 0.0 110.293 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.446 HD23 ' O ' ' A' ' 10' ' ' ARG . 0.5 OUTLIER 173.78 102.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.521 1.138 . . . . 0.0 109.337 179.941 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' MET . . . . . 0.431 ' O ' ' C ' ' A' ' 13' ' ' TYR . 4.6 mtt -144.11 15.43 1.7 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.537 1.148 . . . . 0.0 110.978 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' TYR . . . . . 0.431 ' C ' ' O ' ' A' ' 12' ' ' MET . 85.0 m-85 35.4 83.17 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.408 1.067 . . . . 0.0 110.961 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -126.53 26.6 6.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 109.268 179.993 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' CYS . . . . . 0.416 ' C ' ' HB2' ' A' ' 1' ' ' CYS . 3.8 m -96.26 153.81 17.6 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.513 1.133 . . . . 0.0 108.288 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' CYS . . . . . 0.496 ' N ' ' HB2' ' A' ' 1' ' ' CYS . 1.6 m -86.57 -19.85 28.81 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.566 1.166 . . . . 0.0 108.281 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.75 HG21 ' HB3' ' A' ' 4' ' ' LYS . 28.0 p -91.85 -68.61 0.78 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.404 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLY . . . . . 0.489 ' N ' ' OG1' ' A' ' 17' ' ' THR . . . -144.33 -116.67 1.11 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.566 1.166 . . . . 0.0 110.969 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' SG ' ' A' ' 15' ' ' CYS . 1.7 m -110.1 -161.04 0.74 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.465 0.744 . . . . 0.0 109.96 -179.929 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.8 t -85.87 160.35 19.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 1.172 . . . . 0.0 108.291 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.49 ' CD ' ' HA2' ' A' ' 26' ' ' GLY . 65.0 mtp180 -152.06 92.59 1.73 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.471 1.107 . . . . 0.0 110.246 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 74.54 27.25 1.38 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.469 1.105 . . . . 0.0 109.958 179.927 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLY . . . . . . . . . . . . . . . 91.76 -1.59 75.27 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.55 1.156 . . . . 0.0 110.994 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LYS . . . . . 0.438 ' O ' ' N ' ' A' ' 21' ' ' ARG . 0.0 OUTLIER -122.32 131.13 53.76 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.535 0.786 . . . . 0.0 109.344 179.995 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' CYS . . . . . . . . . . . . . 1.7 m -47.74 144.17 3.49 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.544 1.152 . . . . 0.0 108.318 -179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLY . . . . . 0.49 ' HA2' ' CD ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.335 0.511 0 N-CA-C 110.32 -1.112 . . . . 0.0 110.32 179.991 . . . . . . . . 1 1 . 1 stop_ save_