data_1wwd_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 1wwd _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 64.1 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -66.17 -8.6 25.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -130.22 28.03 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 12.2 tt0 -117.76 124.55 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.6 t -59.59 130.88 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 108.304 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.78 34.43 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.7 t80 -129.38 -58.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -101.16 -22.34 14.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 108.269 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.16 25.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.319 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.538 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 16.7 mm-40 -97.73 129.16 44.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -87.76 131.86 34.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.43 -42.01 1.42 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 110.965 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.47 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 17.2 p-80 -119.3 158.36 26.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.604 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -91.8 160.92 15.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 107.983 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.95 -36.91 75.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.357 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 44.6 mttp -66.01 -11.1 45.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -126.8 24.53 6.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.47 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.5 t -71.02 131.39 87.27 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 108.277 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 110.959 -179.976 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.429 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.8 mmm180 -63.28 -11.93 25.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.25 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.23 31.07 6.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.429 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 4.5 mt-30 -115.79 178.32 4.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.36 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.7 t -109.64 133.81 52.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 108.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.01 34.59 2.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 21.7 t80 -129.76 -57.62 1.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.99 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.555 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.9 p -102.19 -19.49 15.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.03 24.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.555 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -78.58 -177.56 5.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -139.99 119.58 13.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.4 -43.43 1.3 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.117 . . . . 0.0 111.041 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.6 p-80 -109.1 155.8 20.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -92.0 163.61 13.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.007 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.1 -43.0 81.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.268 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -66.41 -13.22 60.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.7 8.09 14.87 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.7 t -60.82 129.56 90.13 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.075 . . . . 0.0 108.306 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.46 1.768 . . . . 0.0 111.033 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 mmm180 -63.08 -11.38 19.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.76 32.71 5.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.901 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -121.12 112.63 18.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -50.6 129.38 22.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 0.0 108.236 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.21 34.44 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.326 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -130.28 -60.45 1.01 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.06 -20.3 16.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 108.273 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.2 23.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.626 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.43 127.07 36.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.305 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.89 126.66 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.85 -41.85 1.39 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.626 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.03 156.0 28.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.462 0.742 . . . . 0.0 109.602 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -89.64 155.93 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.915 -1.143 . . . . 0.0 107.915 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.56 -35.63 72.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.76 -17.44 61.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.283 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.85 32.68 4.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.545 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.4 t -68.56 127.68 93.15 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 108.342 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.481 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.139 0 O-C-N 124.522 1.801 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.16 -8.2 29.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.283 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.3 24.62 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.46 121.96 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 41.7 t -54.3 128.63 32.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.326 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.83 35.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.2 t80 -131.2 -53.29 1.03 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.42 -18.39 13.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.07 22.27 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.614 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.0 tt0 -87.72 122.76 31.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.71 121.74 28.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.92 -44.0 1.13 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.121 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.614 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.75 156.17 26.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.616 0.833 . . . . 0.0 109.581 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.01 157.64 17.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 107.981 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.59 -34.42 72.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.27 -10.85 46.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.072 . . . . 0.0 109.222 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.53 27.29 5.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 40.0 t -68.92 129.5 92.25 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.423 1.077 . . . . 0.0 108.249 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 0.0 110.975 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.94 -13.9 18.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -124.69 35.69 4.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -113.23 179.24 4.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.427 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.6 t -117.07 125.88 51.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 108.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.94 33.83 1.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.427 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 14.5 t80 -127.99 -57.74 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.7 p -105.69 -19.17 13.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.319 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.6 21.26 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.445 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 13.1 tp10 -80.89 150.72 28.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.41 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -109.71 118.85 37.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.39 -52.61 0.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.56 1.163 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.445 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 6.3 p-80 -102.46 156.46 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 109.629 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -92.17 159.48 15.63 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.405 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.64 -35.24 74.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -67.55 -9.92 47.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -129.0 24.12 5.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.599 1.187 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.3 t -71.25 132.23 86.26 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.313 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.133 0 O-C-N 124.592 1.838 . . . . 0.0 111.02 -179.992 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.7 t0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.379 -0.6 . . . . 0.0 109.379 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.95 -8.09 27.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 110.27 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.98 23.94 4.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.33 117.11 33.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.421 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 48.1 t -55.22 131.37 45.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.93 33.72 2.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.421 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 25.9 t80 -127.77 -55.0 1.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.571 1.169 . . . . 0.0 110.973 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.32 -23.57 12.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 108.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.18 26.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.17 122.7 42.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 110.27 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.04 131.43 35.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.94 -45.33 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.583 1.177 . . . . 0.0 111.02 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.532 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.27 159.04 22.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 0.784 . . . . 0.0 109.646 179.914 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -91.69 161.66 14.81 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.67 -35.31 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.613 1.196 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.81 46.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.73 21.01 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.9 t -67.49 130.3 93.34 Favored Pre-proline 0 C--N 1.323 -0.552 0 O-C-N 124.536 1.148 . . . . 0.0 108.294 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.168 0 O-C-N 124.56 1.821 . . . . 0.0 111.023 179.993 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.47 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.82 -11.54 18.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 110.24 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 29.0 p30 -124.62 33.09 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.9 mt-30 -116.13 -174.81 2.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -114.87 145.86 41.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 108.302 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -113.52 41.25 2.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -142.68 -55.94 0.43 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.965 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.5 p -100.58 -24.11 14.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 108.323 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.23 25.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.349 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 38.1 tt0 -84.6 166.47 17.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.451 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -126.08 120.86 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.54 -37.86 1.93 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.579 1.175 . . . . 0.0 110.949 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.445 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 4.9 p-80 -115.96 156.92 25.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 0.748 . . . . 0.0 109.615 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -94.76 165.36 12.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.575 1.172 . . . . 0.0 107.947 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.43 -43.25 79.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.44 -13.41 39.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.79 22.0 10.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.445 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 44.0 t -72.1 119.27 73.63 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 108.334 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.409 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.156 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -67.56 -7.23 24.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.41 24.07 5.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.1 OUTLIER -111.37 121.88 46.38 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -56.72 128.81 38.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 108.238 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.96 34.42 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.417 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 19.6 t80 -128.58 -54.15 1.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.967 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.7 p -106.52 -22.16 12.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 108.318 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.38 25.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.403 1.065 . . . . 0.0 109.33 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.509 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.1 mt-10 -96.5 120.13 36.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 9.7 tttt -79.57 128.87 33.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 0.0 109.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.32 -48.43 0.92 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.389 1.056 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.441 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.1 p-80 -113.44 157.59 21.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 0.722 . . . . 0.0 109.539 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.36 158.16 17.26 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.404 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.91 -33.64 72.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.55 -9.94 47.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.38 23.57 5.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.7 t -67.09 132.25 93.66 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 108.276 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 111.045 -179.993 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.471 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt180 -67.95 -7.69 30.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.87 21.96 5.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -109.95 118.58 36.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -53.05 136.4 35.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.476 1.11 . . . . 0.0 108.217 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.39 33.32 3.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 31.9 t80 -130.53 -61.32 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.7 p -100.39 -18.71 16.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.515 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.59 20.63 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.59 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -83.79 123.62 30.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.7 114.68 23.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.407 1.067 . . . . 0.0 109.264 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.28 -49.96 0.6 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.478 1.111 . . . . 0.0 110.946 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.59 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.9 p-80 -107.66 155.08 20.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 0.746 . . . . 0.0 109.552 -179.906 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -87.36 165.37 15.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 107.996 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.79 -38.86 79.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -69.7 -7.65 41.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -124.34 19.18 8.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.561 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.3 t -71.17 120.64 80.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.249 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.15 0 O-C-N 124.471 1.774 . . . . 0.0 111.014 179.995 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -12.37 23.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -119.54 28.19 8.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 0.0 109.243 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.4 mt-30 -118.57 117.28 28.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.274 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 42.4 t -58.98 132.29 53.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 108.3 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.97 26.35 4.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 0.0 109.26 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 18.6 t80 -127.14 -53.89 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.587 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.1 p -110.25 -14.22 14.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.364 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.587 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 94.04 -27.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.402 1.064 . . . . 0.0 109.271 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.548 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.7 mm-40 -42.99 127.3 4.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 110.33 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.05 135.53 33.89 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.442 1.089 . . . . 0.0 109.386 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.47 -47.68 1.0 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.123 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.543 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.5 p-80 -111.02 155.75 22.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.627 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m0 -87.65 157.56 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 107.974 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.23 -33.98 69.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.11 -19.05 65.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -119.47 23.08 11.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.543 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -64.39 125.03 87.58 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 108.312 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 0.0 111.007 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmm180 -68.58 -6.72 27.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 110.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -129.9 20.71 5.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -109.83 116.57 31.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.247 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 48.2 t -49.73 145.96 4.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.131 . . . . 0.0 108.272 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -112.93 32.69 5.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 109.369 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 16.7 t80 -133.01 -56.57 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 -179.89 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.584 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -96.97 -30.34 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.156 . . . . 0.0 108.283 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.584 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 93.82 29.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.38 1.05 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.5 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -108.39 127.96 54.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.273 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.449 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -86.25 137.81 32.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.74 -21.82 4.67 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.589 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.6 p-80 -140.56 157.85 44.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 0.791 . . . . 0.0 109.648 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.5 m0 -92.65 159.92 15.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 108.022 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.84 -35.56 73.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -63.16 -13.45 37.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.335 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -131.44 33.37 4.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.589 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.2 t -71.03 126.8 92.09 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 108.293 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.521 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 17.9 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.481 1.78 . . . . 0.0 110.948 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.21 -8.16 29.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.29 24.73 5.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.48 121.87 45.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 110.27 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 41.5 t -54.24 128.62 31.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 108.326 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.84 35.88 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.2 t80 -131.17 -53.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.38 -18.48 13.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.03 22.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.614 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.9 tt0 -87.75 122.82 31.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.58 121.7 28.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 109.382 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.9 -44.0 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.555 1.16 . . . . 0.0 111.0 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.614 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.73 156.11 26.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 0.734 . . . . 0.0 109.591 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -89.93 157.63 17.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 108.052 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.65 -34.38 72.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.22 -10.87 46.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.49 27.26 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.426 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -68.87 129.47 92.32 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 108.285 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.175 0 O-C-N 124.463 1.77 . . . . 0.0 111.045 179.964 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 mmm180 -63.06 -11.3 18.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.573 1.171 . . . . 0.0 110.304 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.83 32.53 5.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -120.98 112.58 18.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -50.56 129.36 22.22 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.25 34.54 1.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.3 t80 -130.31 -60.44 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.955 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.525 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.01 -20.4 16.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 108.261 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.15 23.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.626 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.48 127.18 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 126.67 35.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.82 -41.75 1.4 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.589 1.18 . . . . 0.0 110.998 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.626 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.05 155.9 28.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 0.777 . . . . 0.0 109.625 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m0 -89.51 155.88 19.0 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.058 -1.09 . . . . 0.0 108.058 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.62 -35.58 72.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.225 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.72 -17.53 60.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.597 1.185 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.77 32.79 4.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.543 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.7 t -68.68 127.77 93.09 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.48 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.223 0 O-C-N 124.474 1.776 . . . . 0.0 111.055 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.414 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -7.79 25.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 10.7 p-10 -127.92 25.99 5.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.414 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -112.42 119.74 39.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.331 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -55.77 129.04 37.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 108.331 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 35.45 2.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.0 t80 -129.23 -51.56 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.968 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.7 p -109.75 -22.05 12.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 108.297 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.04 26.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.546 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -97.47 120.07 37.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.386 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 129.24 34.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.78 -47.48 0.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.451 1.094 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 12.3 p-80 -113.73 155.76 25.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 0.73 . . . . 0.0 109.64 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.5 m0 -88.32 159.67 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.954 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.07 -33.85 72.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -9.48 47.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.6 21.43 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.37 131.82 91.66 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.583 1.177 . . . . 0.0 108.327 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.14 0 O-C-N 124.503 1.791 . . . . 0.0 110.976 -179.964 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.6 t0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.88 -8.18 27.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 110.244 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.97 23.94 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.38 117.18 33.41 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.45 1.093 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 47.6 t -55.31 131.32 45.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.84 33.67 2.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.419 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 25.7 t80 -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 111.003 179.916 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.19 -23.59 12.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.23 26.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.524 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.2 122.79 42.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.14 131.49 35.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.248 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.96 -45.39 1.11 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.532 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.23 159.06 22.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.76 . . . . 0.0 109.563 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -91.7 161.65 14.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.68 -35.3 74.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.82 46.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.79 21.12 6.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.0 t -67.56 130.25 93.27 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.594 1.183 . . . . 0.0 108.264 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.175 0 O-C-N 124.508 1.793 . . . . 0.0 111.021 179.985 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.485 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.394 -0.595 . . . . 0.0 109.394 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 -66.11 -8.92 26.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.364 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -132.02 26.24 4.59 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.449 1.093 . . . . 0.0 109.213 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.485 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -111.25 120.77 43.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.432 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.4 t -54.23 132.65 43.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 108.277 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 32.57 3.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.432 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 27.0 t80 -127.19 -58.29 1.28 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 111.017 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.6 p -102.01 -22.21 14.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 108.342 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.59 26.53 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.513 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 45.1 mt-10 -95.75 120.16 35.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 29.8 tttt -78.78 126.68 31.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.13 -50.94 0.79 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.501 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.9 p-80 -110.54 156.61 20.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 0.748 . . . . 0.0 109.573 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m0 -90.12 162.68 15.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 108.027 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.49 -35.69 74.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -179.918 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.28 -9.14 45.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.59 22.09 6.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.383 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.501 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -70.43 127.54 92.0 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 108.349 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.158 0 O-C-N 124.491 1.785 . . . . 0.0 111.004 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.412 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.9 t0 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 -67.1 -8.76 33.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -127.83 23.81 6.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.412 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -115.51 119.37 35.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.407 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 30.0 t -55.31 143.38 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 0.0 108.257 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.96 20.04 19.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.239 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.9 t80 -125.82 -52.35 1.56 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.576 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.6 p -109.44 -16.58 13.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.31 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 93.58 -29.42 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.55 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 5.8 mm-40 -37.04 128.72 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 133.89 37.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.99 -46.6 1.05 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.526 1.141 . . . . 0.0 111.045 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.584 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.9 p-80 -110.3 158.32 18.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 0.776 . . . . 0.0 109.58 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.0 m0 -92.33 167.36 12.05 Favored 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.34 -40.23 81.59 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 mttp -69.55 -7.46 38.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -125.33 19.79 8.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.584 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.3 t -71.31 117.66 58.85 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 108.342 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.501 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.155 0 O-C-N 124.556 1.819 . . . . 0.0 111.028 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.463 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.29 -14.14 16.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.62 32.01 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.463 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.8 mt-30 -119.7 177.55 4.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.093 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.403 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 42.4 t -109.26 132.03 54.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.136 . . . . 0.0 108.235 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.05 34.7 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.8 t80 -131.73 -62.73 0.85 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 111.038 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -93.04 -27.17 17.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.61 26.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.472 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 7.7 tm-20 -88.47 171.16 10.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.412 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 0.2 OUTLIER -126.12 121.08 31.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.595 1.185 . . . . 0.0 109.296 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.21 -51.29 0.83 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.56 1.163 . . . . 0.0 111.064 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.489 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 14.1 p-80 -104.7 157.47 17.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.453 0.737 . . . . 0.0 109.555 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -95.62 158.71 15.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.403 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -58.4 -35.39 71.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -13.02 24.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -134.44 35.89 3.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.489 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.4 t -73.89 132.07 80.73 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.586 1.179 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.361 1.202 0 O-C-N 124.513 1.796 . . . . 0.0 111.022 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.6 mmm180 -66.88 -8.07 26.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -126.72 26.03 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.4 mt-30 -108.52 -177.65 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.438 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.5 t -117.15 124.96 50.45 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.497 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -92.18 33.24 1.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.438 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 11.9 t80 -129.43 -63.04 0.95 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 111.065 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.532 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -97.76 -21.64 16.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 108.345 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.532 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.99 22.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.376 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' OE2' ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -82.96 149.83 26.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.5 ttpt -109.24 116.03 31.13 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.82 -50.0 0.76 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.578 1.174 . . . . 0.0 110.976 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.451 ' ND1' ' OE2' ' A' ' 31' ' ' GLU . 7.7 p-80 -106.2 156.89 18.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -92.7 155.23 17.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 108.05 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.419 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.21 -32.8 70.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -12.36 36.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.83 32.29 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HB2' ' HA ' ' A' ' 36' ' ' ALA . 40.2 t -72.06 132.56 84.44 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 108.281 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.159 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 -179.974 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.92 -10.75 31.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.256 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.95 26.54 7.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -114.76 117.66 31.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.905 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.437 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 33.8 t -56.32 135.04 53.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 108.286 179.93 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.63 20.81 14.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 25.6 t80 -121.51 -53.03 2.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -109.22 -14.95 14.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 93.48 -27.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.545 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 12.2 mm-40 -42.42 129.18 3.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 110.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.06 136.02 35.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.249 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.86 -45.39 1.14 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 111.034 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.46 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.9 p-80 -112.27 155.91 23.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.473 0.749 . . . . 0.0 109.556 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -87.82 156.74 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 107.987 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.58 -37.96 76.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.1 mttt -64.48 -12.52 44.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.89 21.45 8.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.46 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -65.37 128.93 94.22 Favored Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.535 1.147 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.096 0 O-C-N 124.491 1.785 . . . . 0.0 110.968 -179.994 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.9 t -147.51 127.84 13.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.3 m -123.87 91.23 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -169.95 121.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.0 p -175.13 162.03 2.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.971 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.01 121.67 3.28 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -154.23 96.03 1.89 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 0.777 . . . . 0.0 110.246 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -160.55 145.94 14.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.8 mt-30 -132.63 103.11 5.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -158.08 135.21 10.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -156.35 144.43 19.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 110.303 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 mt-30 -123.76 164.6 18.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 88.31 132.74 4.16 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.525 1.14 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.86 151.65 46.23 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -177.81 126.37 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.23 -63.49 1.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.324 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -179.93 51.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.88 54.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.36 -150.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.01 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.0 mm-40 -91.02 30.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.404 ' CD1' " H2'" ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -57.06 88.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 64.1 m-20 -65.61 158.56 26.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -66.17 -8.6 25.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -130.22 28.03 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 12.2 tt0 -117.76 124.55 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.6 t -59.59 130.88 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 108.304 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.568 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.78 34.43 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.63 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 17.7 t80 -129.38 -58.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -101.16 -22.34 14.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 108.269 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.16 25.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.319 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.538 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 16.7 mm-40 -97.73 129.16 44.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -87.76 131.86 34.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.43 -42.01 1.42 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 110.965 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.47 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 17.2 p-80 -119.3 158.36 26.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.604 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -91.8 160.92 15.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 107.983 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.505 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.95 -36.91 75.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.357 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 44.6 mttp -66.01 -11.1 45.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -126.8 24.53 6.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.47 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.5 t -71.02 131.39 87.27 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 108.277 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.6 8.71 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 110.959 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -110.33 13.64 22.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.503 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -76.76 153.44 83.21 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 166.05 29.94 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.544 1.813 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -157.87 129.98 7.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 128.4 -178.38 17.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.518 1.136 . . . . 0.0 111.021 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 135.38 40.26 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 120.972 -2.512 . . . . 0.0 110.983 -0.062 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.92 113.8 1.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 110.337 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 159.97 77.14 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 0.0 110.975 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 84.42 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.483 1.78 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 11.1 mtt85 -144.7 86.53 7.89 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.283 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -52.63 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.543 1.812 . . . . 0.0 110.983 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.06 106.48 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 0.0 110.32 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 38.6 p -79.99 90.06 5.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 110.405 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.81 168.39 19.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.033 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.1 110.66 13.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.2 pp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -179.981 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 C1'-O4'-C4' 116.09 7.211 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.63 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.984 1 C1'-O4'-C4' 105.766 -4.26 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 001 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.563 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.902 2 C1'-O4'-C4' 117.022 8.247 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.568 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 C1'-O4'-C4' 117.009 8.232 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.505 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 3 C1'-O4'-C4' 117.153 8.393 . 0.285 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.003 2 O4'-C4'-C3' 91.749 -9.822 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.5 t -132.09 124.83 29.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.591 1.182 . . . . 0.0 110.359 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 67.2 t -130.91 149.49 33.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 67.8 t -105.81 137.53 35.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.7 t -155.96 146.5 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 0.0 110.011 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 129.18 98.3 0.88 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.541 1.151 . . . . 0.0 110.926 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -153.36 -58.08 0.13 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 0.794 . . . . 0.0 110.293 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.07 149.56 44.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -132.14 158.85 40.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.6 t0 -146.38 135.74 22.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.155 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.3 106.71 5.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.267 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -104.46 138.43 40.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.77 131.88 2.16 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.494 1.121 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -114.72 176.35 16.75 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -108.37 74.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 110.301 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -171.79 154.19 3.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.266 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 179.44 119.53 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 69.2 mtt180 -118.85 76.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 110.299 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 41.96 41.22 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.621 1.201 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 42.71 53.86 4.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.255 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.47 100.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -59.48 133.45 56.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.934 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 3.8 mmm180 -63.28 -11.93 25.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.25 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.23 31.07 6.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.429 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 4.5 mt-30 -115.79 178.32 4.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.36 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.7 t -109.64 133.81 52.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 108.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.614 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -103.01 34.59 2.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.628 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 21.7 t80 -129.76 -57.62 1.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.99 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.555 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.9 p -102.19 -19.49 15.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CE ' ' N1 ' ' B' ' 496' ' ' ' A' . 0.1 OUTLIER 89.03 24.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.555 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -78.58 -177.56 5.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -139.99 119.58 13.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.4 -43.43 1.3 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.117 . . . . 0.0 111.041 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.6 p-80 -109.1 155.8 20.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -92.0 163.61 13.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.007 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.498 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -57.1 -43.0 81.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -66.41 -13.22 60.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.7 8.09 14.87 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.7 t -60.82 129.56 90.13 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.075 . . . . 0.0 108.306 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 0.45 8.92 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.46 1.768 . . . . 0.0 111.033 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -101.32 -17.48 16.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.161 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.529 ' HB3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -116.36 153.35 48.73 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.341 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.431 ' O ' ' CD ' ' A' ' 42' ' ' LYS . 18.1 Cg_endo -74.99 171.7 17.8 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.46 1.769 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -72.92 97.69 2.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 110.294 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -109.27 176.03 19.39 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 167.6 79.96 Favored 'Cis proline' 0 C--N 1.361 1.193 0 C-N-CA 121.004 -2.498 . . . . 0.0 110.96 0.061 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.34 138.46 46.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 38.37 91.28 0.01 OUTLIER Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -174.0 1.78 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.559 1.821 . . . . 0.0 111.047 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -99.84 108.8 53.31 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 110.368 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.93 -59.16 0.04 OUTLIER 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.485 1.781 . . . . 0.0 110.933 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 65.37 88.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.303 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.5 t -58.99 -22.07 59.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.425 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.5 m -151.11 154.36 36.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 110.036 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -84.87 153.01 23.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.9 pp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.237 -179.986 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 93.084 -8.868 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.628 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.958 1 C1'-O4'-C4' 105.833 -4.186 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 002 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.561 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 C1'-O4'-C4' 117.239 8.488 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.614 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.876 2 C1'-O4'-C4' 117.246 8.495 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.498 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.939 3 C1'-O4'-C4' 116.828 8.032 . 0.092 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.928 2 O4'-C4'-C3' 90.89 -10.436 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.7 p -126.16 159.1 33.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.381 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.2 p -147.72 126.06 3.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.0 p -134.73 -48.73 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.53 115.99 8.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.8 -111.34 0.06 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.548 1.155 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -157.15 -61.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.7 mttt -108.1 113.01 25.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -39.45 63.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.7 t0 59.7 98.29 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -82.15 143.37 31.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 13.0 mp0 -92.59 -67.7 0.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 154.79 162.61 11.34 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 86.46 149.57 14.33 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.2 pm0 -115.3 -35.66 4.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 0.741 . . . . 0.0 110.373 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.2 mtp180 -150.06 106.06 3.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.32 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.36 171.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.27 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -148.13 52.62 1.02 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.5 m 40.53 54.39 2.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.2 mt-30 38.88 51.52 1.84 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -54.13 89.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -53.59 143.55 19.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.076 . . . . 0.0 109.275 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.413 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.8 mmm180 -63.08 -11.38 19.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.76 32.71 5.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.901 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -121.12 112.63 18.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -50.6 129.38 22.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 0.0 108.236 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.58 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -97.21 34.44 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.56 ' CE2' ' HG3' ' A' ' 42' ' ' LYS . 11.2 t80 -130.28 -60.45 1.01 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.06 -20.3 16.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 108.273 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.2 23.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.626 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.43 127.07 36.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.305 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.89 126.66 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.85 -41.85 1.39 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.626 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.03 156.0 28.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.462 0.742 . . . . 0.0 109.602 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -89.64 155.93 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.915 -1.143 . . . . 0.0 107.915 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.504 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.56 -35.63 72.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.76 -17.44 61.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.283 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.85 32.68 4.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.545 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.4 t -68.56 127.68 93.15 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 108.342 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.481 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.04 -21.75 15.46 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.522 1.801 . . . . 0.0 111.006 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.53 -6.61 54.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.566 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 2.3 mtmt -79.71 153.38 75.65 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 134.21 17.49 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.463 1.77 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.7 ttm-85 -101.31 121.91 42.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.72 177.8 23.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.585 1.178 . . . . 0.0 111.059 -179.934 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 168.7 76.63 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.012 -2.495 . . . . 0.0 111.041 -0.04 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.8 mtt180 -40.72 132.42 2.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -94.67 149.49 19.39 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.471 1.107 . . . . 0.0 111.054 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.91 -170.17 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.567 1.825 . . . . 0.0 110.999 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 77.4 mtt-85 -115.52 94.84 41.42 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.41 0.9 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.513 1.796 . . . . 0.0 110.997 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 5.4 mm-40 49.3 76.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.1 t -126.23 -47.09 1.62 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.386 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 60.36 106.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.573 1.171 . . . . 0.0 109.939 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.1 tt -118.63 83.49 2.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 C1'-O4'-C4' 117.038 8.265 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.468 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.965 1 O4'-C4'-C3' 91.007 -10.352 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.566 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.912 2 C1'-O4'-C4' 117.219 8.465 . 0.068 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.58 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.031 2 C1'-O4'-C4' 117.313 8.57 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.504 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.934 3 C1'-O4'-C4' 116.779 7.976 . 0.413 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.056 2 O4'-C4'-C3' 91.497 -10.002 . 0.058 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.9 m -133.61 121.78 22.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 110.382 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -146.55 123.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.0 m -70.16 174.24 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -170.22 156.57 5.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.038 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -98.92 169.44 23.06 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.419 1.074 . . . . 0.0 111.001 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.2 tt0 -158.01 75.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 0.75 . . . . 0.0 110.26 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -175.76 176.3 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -162.35 139.1 7.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.27 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -94.54 102.95 14.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.143 . . . . 0.0 109.335 179.9 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 -179.86 -54.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 110.28 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 64.98 135.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.326 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.22 123.78 24.08 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.588 1.18 . . . . 0.0 111.045 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.07 146.99 3.54 Favored Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.914 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.57 128.2 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 0.765 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -147.3 164.14 34.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 179.91 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 15.1 mmm180 -122.46 92.71 3.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.42 ' CD ' " H1'" ' B' ' 496' ' ' ' A' . 3.9 mmp_? -126.22 68.29 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.23 -150.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 0.0 110.047 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.9 pm0 -91.08 31.7 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.532 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -65.47 82.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 -60.79 157.79 14.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.16 -8.2 29.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.283 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.3 24.62 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.46 121.96 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 41.7 t -54.3 128.63 32.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.326 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.566 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.83 35.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.47 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.2 t80 -131.2 -53.29 1.03 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.42 -18.39 13.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.07 22.27 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.614 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.0 tt0 -87.72 122.76 31.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.71 121.74 28.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.92 -44.0 1.13 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.121 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.614 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.75 156.17 26.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.616 0.833 . . . . 0.0 109.581 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.01 157.64 17.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 107.981 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.59 -34.42 72.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.419 ' HE3' ' N7 ' ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -66.27 -10.85 46.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.072 . . . . 0.0 109.222 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.53 27.29 5.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 40.0 t -68.92 129.5 92.25 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.423 1.077 . . . . 0.0 108.249 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.56 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 0.0 110.975 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.44 ' NZ ' ' N6 ' ' B' ' 494' ' ' ' A' . 4.3 tttt -97.63 -18.39 18.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.483 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -52.21 153.43 4.95 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.3 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 119.07 5.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.479 1.778 . . . . 0.0 110.966 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.66 79.46 8.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.322 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 94.97 176.47 38.0 Favored Glycine 0 CA--C 1.531 1.094 0 O-C-N 124.477 1.111 . . . . 0.0 110.937 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 174.59 51.92 Favored 'Cis proline' 0 C--N 1.361 1.194 0 C-N-CA 120.987 -2.505 . . . . 0.0 111.003 0.038 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 9.3 mmm180 -99.33 102.56 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.22 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 131.03 113.86 1.59 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.135 . . . . 0.0 110.964 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 146.53 32.78 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.411 1.742 . . . . 0.0 110.989 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.62 115.08 54.67 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 132.23 15.31 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.528 1.804 . . . . 0.0 111.019 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -92.2 118.13 30.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.322 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 t -116.11 139.04 50.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -173.75 147.54 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -85.11 -66.01 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 C1'-O4'-C4' 117.152 8.391 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.47 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.018 1 O4'-C4'-C3' 91.073 -10.305 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.483 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.857 2 C1'-O4'-C4' 117.287 8.542 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.566 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.055 2 C1'-O4'-C4' 117.35 8.611 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.497 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.963 3 C1'-O4'-C4' 116.869 8.077 . 0.141 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 92.037 -9.617 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.1 t -146.6 144.06 29.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.377 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.7 p -163.07 152.09 3.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.6 p -129.65 138.53 53.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.1 m -133.22 171.01 14.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 175.12 171.75 39.44 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.455 1.097 . . . . 0.0 110.961 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.2 pm0 -151.61 152.28 32.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 0.783 . . . . 0.0 110.338 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.08 -33.73 11.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 55.32 167.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -128.57 149.91 50.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 109.234 -179.885 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.2 -61.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 17.6 tp60 -52.64 155.49 2.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.544 1.153 . . . . 0.0 110.322 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 139.81 65.96 0.04 OUTLIER Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.464 1.103 . . . . 0.0 111.09 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.31 -146.45 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.046 -0.821 . . . . 0.0 111.046 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 63.02 144.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 0.788 . . . . 0.0 110.357 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -128.33 -51.79 1.29 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 110.338 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.04 148.13 22.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 20' ' ' GLN . 11.4 mtt180 -100.38 77.01 1.9 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.46 1.1 . . . . 0.0 110.253 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.75 96.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' ARG . 4.6 mt-30 38.49 50.95 1.61 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.408 ' CB ' ' HB3' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -89.63 88.6 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.435 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -55.77 145.33 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.451 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.3 OUTLIER -60.94 -13.9 18.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -124.69 35.69 4.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -113.23 179.24 4.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.427 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.6 t -117.07 125.88 51.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 108.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.572 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -95.94 33.83 1.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.644 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 14.5 t80 -127.99 -57.74 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.7 p -105.69 -19.17 13.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.319 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.6 21.26 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.445 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 13.1 tp10 -80.89 150.72 28.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.41 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -109.71 118.85 37.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.39 -52.61 0.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.56 1.163 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.445 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.3 p-80 -102.46 156.46 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 109.629 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.485 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 3.1 m0 -92.17 159.48 15.63 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.64 -35.24 74.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -67.55 -9.92 47.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -129.0 24.12 5.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.599 1.187 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.3 t -71.25 132.23 86.26 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.313 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 0.73 8.57 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.592 1.838 . . . . 0.0 111.02 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -93.35 -19.88 20.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.501 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 2.3 mtmt -63.54 152.38 85.86 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 170.18 20.96 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.514 1.797 . . . . 0.0 110.975 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.4 129.41 39.83 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -93.38 175.4 36.04 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 -176.0 17.16 Favored 'Cis proline' 0 C--N 1.36 1.154 0 C-N-CA 120.916 -2.535 . . . . 0.0 111.029 -0.091 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.28 125.88 41.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -44.44 102.89 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 -179.92 5.43 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.532 1.806 . . . . 0.0 111.019 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 48.5 ptt85 -177.53 149.99 0.79 Allowed Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 110.258 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.76 30.49 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.436 1.756 . . . . 0.0 110.967 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -100.15 -57.8 2.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m 59.67 97.2 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.377 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.49 168.52 19.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 19.1 tp 66.17 129.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 7.7 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.348 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.547 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 91.583 -9.941 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.644 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.907 1 C1'-O4'-C4' 105.466 -4.594 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 005 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.552 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.885 2 C1'-O4'-C4' 117.15 8.388 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.572 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.995 1 O4'-C4'-C3' 90.943 -10.398 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.496 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.928 2 C1'-O4'-C4' 116.849 8.054 . 0.342 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.013 2 O4'-C4'-C3' 91.064 -10.311 . 0.01 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 20.4 m 60.96 114.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.393 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -154.7 140.27 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.1 m -144.81 151.46 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.411 1.069 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 15.9 p 178.6 170.16 0.83 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.001 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.01 152.97 12.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.502 1.126 . . . . 0.0 111.044 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 178.58 142.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 110.289 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.78 119.95 14.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.237 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -168.03 147.94 4.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.5 t0 176.92 165.44 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 66.46 150.36 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 41.3 tp60 -123.51 -58.53 1.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.23 102.66 0.04 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.45 1.094 . . . . 0.0 111.002 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.08 174.37 36.02 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.63 -67.19 0.73 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 0.776 . . . . 0.0 110.308 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -178.64 133.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 110.273 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.25 156.02 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.2 mmp_? -57.16 144.6 34.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.222 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.431 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.9 m -44.25 94.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 110.025 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 36.68 43.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 110.288 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.557 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -102.24 84.49 2.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.7 t0 -60.08 158.8 10.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.379 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.2 OUTLIER -66.95 -8.09 27.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 110.27 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.98 23.94 4.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.33 117.11 33.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.421 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 48.1 t -55.22 131.37 45.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.578 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.93 33.72 2.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.652 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.9 t80 -127.77 -55.0 1.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.571 1.169 . . . . 0.0 110.973 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.32 -23.57 12.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 108.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.18 26.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.17 122.7 42.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 110.27 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.04 131.43 35.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.94 -45.33 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.583 1.177 . . . . 0.0 111.02 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.532 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.27 159.04 22.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 0.784 . . . . 0.0 109.646 179.914 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.568 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 4.1 m0 -91.69 161.66 14.81 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.503 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.67 -35.31 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.613 1.196 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.81 46.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.73 21.01 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.9 t -67.49 130.3 93.34 Favored Pre-proline 0 C--N 1.323 -0.552 0 O-C-N 124.536 1.148 . . . . 0.0 108.294 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 0.39 8.96 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.56 1.821 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -95.83 -19.29 19.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.333 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.647 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 5.0 mttt -75.77 153.26 85.14 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.349 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 142.52 27.73 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.564 1.823 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -121.71 88.19 2.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 110.345 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -112.97 176.1 17.22 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.433 1.083 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 157.81 99.37 Favored 'Cis proline' 0 C--N 1.36 1.135 0 C-N-CA 121.065 -2.473 . . . . 0.0 111.01 -0.024 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.3 ttp180 -39.78 109.61 0.12 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 110.281 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -61.88 -174.14 1.71 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.12 . . . . 0.0 111.058 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 67.78 5.9 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.57 1.826 . . . . 0.0 111.04 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.89 146.75 20.94 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.296 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.27 24.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.504 1.792 . . . . 0.0 111.014 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -155.29 125.15 6.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.348 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -143.32 112.92 6.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.415 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 62.4 m -116.77 129.52 56.15 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.437 1.086 . . . . 0.0 110.033 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.77 169.24 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.17 . . . . 0.0 109.242 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.34 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.553 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.893 -9.719 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.652 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.959 1 C1'-O4'-C4' 105.53 -4.522 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 006 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.647 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.948 2 C1'-O4'-C4' 117.292 8.546 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.578 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 O4'-C4'-C3' 91.567 -9.952 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.568 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.943 2 C1'-O4'-C4' 116.871 8.078 . 0.01 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.955 2 O4'-C4'-C3' 91.198 -10.216 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 33.9 m -151.26 134.35 15.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.4 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.9 p -173.56 129.27 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.457 1.098 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.3 m -140.22 101.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.8 p -132.92 109.16 9.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.974 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 174.28 98.11 0.11 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -152.62 153.41 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 0.0 110.279 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.49 143.13 39.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.5 mt-30 -123.86 74.66 1.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 110.235 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -141.57 133.94 28.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 15.0 ptt180 -162.55 143.39 10.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 177.74 142.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.359 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.05 -63.28 3.19 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.543 1.152 . . . . 0.0 110.937 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.93 87.08 0.06 OUTLIER Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.062 -0.815 . . . . 0.0 111.062 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -162.31 106.87 1.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 110.335 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 62.46 130.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.157 . . . . 0.0 110.347 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -136.66 138.75 41.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -156.62 51.08 0.5 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 47.68 38.83 9.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.021 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.5 tt0 46.4 42.91 11.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.418 ' HG ' ' N3 ' ' B' ' 496' ' ' ' A' . 0.3 OUTLIER -44.74 96.38 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.47 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER -57.53 133.06 54.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.935 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.82 -11.54 18.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 110.24 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 29.0 p30 -124.62 33.09 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.9 mt-30 -116.13 -174.81 2.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -114.87 145.86 41.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 108.302 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.534 ' HB3' ' C6 ' ' B' ' 497' ' ' ' G' . . . -113.52 41.25 2.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.513 ' CE2' " H1'" ' B' ' 494' ' ' ' A' . 2.6 t80 -142.68 -55.94 0.43 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.965 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.5 p -100.58 -24.11 14.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 108.323 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.23 25.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.349 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 38.1 tt0 -84.6 166.47 17.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.451 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -126.08 120.86 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.54 -37.86 1.93 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.579 1.175 . . . . 0.0 110.949 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.445 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 4.9 p-80 -115.96 156.92 25.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 0.748 . . . . 0.0 109.615 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -94.76 165.36 12.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.575 1.172 . . . . 0.0 107.947 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.514 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -56.43 -43.25 79.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.44 -13.41 39.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.79 22.0 10.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.445 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 44.0 t -72.1 119.27 73.63 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 108.334 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.409 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.5 Cg_endo -74.88 -0.27 9.71 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.89 -19.52 20.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.575 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 18.9 mttt -63.97 112.15 6.84 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.02 -51.71 0.11 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.562 1.822 . . . . 0.0 110.929 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 8.3 tpp180 175.61 153.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.295 -179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 124.13 175.85 14.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.398 1.061 . . . . 0.0 110.995 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -50.95 0.17 OUTLIER 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 120.981 -2.508 . . . . 0.0 111.023 0.006 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.0 94.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.316 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 96.06 157.08 31.58 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.529 1.143 . . . . 0.0 111.019 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.84 3.76 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.926 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.07 138.62 0.04 OUTLIER Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 110.333 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 176.66 9.59 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.525 1.802 . . . . 0.0 111.019 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -81.05 130.5 35.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.245 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 15.5 m -49.19 107.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 20.0 m -159.42 130.31 5.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.457 1.098 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.43 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 109.239 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.155 . . . . 0.0 109.246 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.416 " H2'" ' N7 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 C1'-O4'-C4' 114.813 5.792 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.513 " H1'" ' CE2' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.964 0 C3'-C2'-O2' 102.791 -3.624 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.575 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.019 3 C1'-O4'-C4' 114.992 5.991 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.536 ' C8 ' " H4'" ' B' ' 495' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 C1'-O4'-C4' 116.897 8.108 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.534 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.919 3 C1'-O4'-C4' 117.153 8.392 . 0.459 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.98 2 O4'-C4'-C3' 91.825 -9.768 . 0.033 1g . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.449 ' O ' ' CG1' ' A' ' 3' ' ' VAL . 9.8 t -160.84 144.68 13.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.438 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.449 ' CG1' ' O ' ' A' ' 2' ' ' THR . 33.7 m -155.56 75.96 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.2 p -44.28 111.12 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 179.931 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -101.51 147.94 25.79 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.48 1.113 . . . . 0.0 109.977 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.43 148.99 19.26 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -171.39 115.02 0.39 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.321 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.02 159.61 44.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 36.4 mt-30 -103.05 159.71 15.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.566 1.166 . . . . 0.0 110.288 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -90.71 166.21 13.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 27.7 mtp180 -61.14 163.95 5.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.335 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.9 tt0 -161.64 150.91 16.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.363 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.93 -99.41 0.77 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.483 1.114 . . . . 0.0 111.027 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -38.04 137.92 0.74 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -176.03 -60.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 110.258 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.4 ptt180 -177.86 171.23 1.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 110.333 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -39.1 155.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 110.309 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -111.07 47.15 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.586 1.179 . . . . 0.0 110.274 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 58.14 -85.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.574 1.171 . . . . 0.0 109.977 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.1 mt-30 -160.93 30.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.35 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.432 ' CB ' ' HG3' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -43.21 97.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.938 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -70.69 158.42 36.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -67.56 -7.23 24.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.41 24.07 5.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.1 OUTLIER -111.37 121.88 46.38 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -56.72 128.81 38.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 108.238 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.574 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.96 34.42 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.641 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 19.6 t80 -128.58 -54.15 1.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.967 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.7 p -106.52 -22.16 12.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 108.318 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.38 25.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.403 1.065 . . . . 0.0 109.33 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.509 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.1 mt-10 -96.5 120.13 36.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 9.7 tttt -79.57 128.87 33.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 0.0 109.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.32 -48.43 0.92 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.389 1.056 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.441 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.1 p-80 -113.44 157.59 21.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 0.722 . . . . 0.0 109.539 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.36 158.16 17.26 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.442 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.91 -33.64 72.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.55 -9.94 47.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.38 23.57 5.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.441 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.7 t -67.09 132.25 93.66 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 108.276 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 0.72 8.57 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 111.045 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tttp -94.77 -20.18 19.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.565 1.166 . . . . 0.0 109.229 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.491 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -60.25 110.89 3.24 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.87 4.73 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 49.41 88.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.278 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.13 47.92 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.557 1.16 . . . . 0.0 110.969 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 150.82 95.99 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.995 -2.502 . . . . 0.0 110.96 0.02 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -146.68 128.52 15.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.328 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 82.33 120.13 0.6 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.96 169.7 22.04 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.53 1.805 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.59 120.51 75.95 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 175.76 10.82 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.535 1.808 . . . . 0.0 110.953 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 57.92 89.76 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.3 m -156.03 138.89 15.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 37.8 m -109.03 122.61 47.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.965 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 9.0 tp -147.46 147.31 30.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.357 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 -179.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.928 1 C1'-O4'-C4' 114.884 5.871 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.641 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.905 1 C1'-O4'-C4' 105.756 -4.271 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 008 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.578 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 C1'-O4'-C4' 117.182 8.425 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.578 ' C8 ' H5'' ' B' ' 495' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.903 2 C1'-O4'-C4' 117.116 8.351 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.442 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.95 3 C1'-O4'-C4' 116.877 8.086 . 0.0 OUTLIER '7D dist 7a' 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.321 -10.128 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.3 t -106.15 113.86 27.64 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 0.0 110.406 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.2 p -142.9 132.47 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.353 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.4 m -133.59 125.31 49.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 69.9 p -130.5 121.98 26.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.965 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 164.53 136.06 1.93 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -149.82 131.75 15.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 0.785 . . . . 0.0 110.333 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.6 123.8 22.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.327 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -67.47 168.04 11.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.353 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -178.1 152.36 0.72 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.21 95.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.34 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -176.53 131.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -143.85 164.68 27.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.582 1.176 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.06 77.68 0.05 OUTLIER Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -169.79 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 0.761 . . . . 0.0 110.291 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.4 mtt-85 52.64 77.04 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.115 . . . . 0.0 110.236 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 174.53 97.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -111.56 75.05 0.9 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -47.85 97.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.05 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.1 tp60 38.72 33.55 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -62.79 83.45 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.934 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -50.66 153.22 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.452 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.4 mmt180 -67.95 -7.69 30.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.87 21.96 5.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -109.95 118.58 36.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -53.05 136.4 35.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.476 1.11 . . . . 0.0 108.217 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.577 ' HB2' ' C5 ' ' B' ' 496' ' ' ' A' . . . -103.39 33.32 3.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.478 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 31.9 t80 -130.53 -61.32 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.7 p -100.39 -18.71 16.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.515 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.59 20.63 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.59 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -83.79 123.62 30.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.7 114.68 23.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.407 1.067 . . . . 0.0 109.264 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.28 -49.96 0.6 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.478 1.111 . . . . 0.0 110.946 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.59 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.9 p-80 -107.66 155.08 20.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 0.746 . . . . 0.0 109.552 -179.906 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -87.36 165.37 15.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 107.996 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.501 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.79 -38.86 79.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -69.7 -7.65 41.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -124.34 19.18 8.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.561 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.3 t -71.17 120.64 80.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.249 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 0.09 9.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.471 1.774 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.0 -20.29 22.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.498 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.1 OUTLIER -104.02 153.57 38.77 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 -62.37 0.03 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.491 1.785 . . . . 0.0 110.966 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.8 mtt180 179.96 169.2 1.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.237 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 143.58 -178.42 21.72 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.515 1.134 . . . . 0.0 111.016 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -66.57 0.03 OUTLIER 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 121.014 -2.494 . . . . 0.0 110.998 0.007 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 53.6 mtt180 45.55 89.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -171.0 -166.92 30.59 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.416 1.073 . . . . 0.0 111.056 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 161.16 39.09 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.457 1.767 . . . . 0.0 110.991 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -131.89 148.98 72.06 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 110.261 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 88.56 1.23 Allowed 'Trans proline' 0 C--N 1.361 1.184 0 O-C-N 124.484 1.781 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -147.19 -58.13 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 0.0 110.35 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.86 128.76 37.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.462 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 45.2 t -105.08 138.22 41.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 110.01 -179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.8 mm? -127.88 171.11 12.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.0 mm? . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 -179.984 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.491 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -2.027 2 C1'-O4'-C4' 117.205 8.45 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.491 ' C8 ' " H2'" ' B' ' 493' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 O4'-C4'-C3' 91.061 -10.313 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.512 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.907 2 C1'-O4'-C4' 117.214 8.459 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.577 ' C5 ' ' HB2' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 O4'-C4'-C3' 91.75 -9.821 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.501 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.9 3 C1'-O4'-C4' 116.914 8.127 . 0.252 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 93.949 -8.251 . 0.56 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.6 m -155.09 155.32 33.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.37 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.5 p -122.43 122.45 66.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.1 p -153.45 127.22 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -179.14 163.78 1.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.886 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 146.55 114.89 0.87 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.449 1.093 . . . . 0.0 111.01 -179.916 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -174.46 122.48 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 0.812 . . . . 0.0 110.278 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -131.9 97.98 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -139.58 89.66 2.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -160.43 152.95 20.81 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.411 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -152.76 164.7 37.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -110.65 156.78 20.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.115 . . . . 0.0 110.348 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.55 112.65 3.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.122 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 129.83 120.88 2.28 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -72.46 -58.53 3.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 0.791 . . . . 0.0 110.328 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mtm180 59.1 110.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.01 87.4 2.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.286 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.5 mtm180 173.85 79.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER 40.23 48.52 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 38.68 53.95 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.088 . . . . 0.0 110.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.578 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.3 OUTLIER -47.71 95.27 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.942 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.454 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -62.76 138.96 58.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.461 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -62.8 -12.37 23.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -119.54 28.19 8.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 0.0 109.243 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.4 mt-30 -118.57 117.28 28.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.274 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 42.4 t -58.98 132.29 53.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 108.3 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.579 ' HB1' ' C6 ' ' B' ' 497' ' ' ' G' . . . -96.97 26.35 4.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 0.0 109.26 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.639 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 18.6 t80 -127.14 -53.89 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.587 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.1 p -110.25 -14.22 14.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.364 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.587 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 94.04 -27.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.402 1.064 . . . . 0.0 109.271 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.548 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.7 mm-40 -42.99 127.3 4.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 110.33 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -92.05 135.53 33.89 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.442 1.089 . . . . 0.0 109.386 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.47 -47.68 1.0 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.123 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.543 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.5 p-80 -111.02 155.75 22.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.627 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m0 -87.65 157.56 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 107.974 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.23 -33.98 69.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.11 -19.05 65.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -119.47 23.08 11.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.543 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -64.39 125.03 87.58 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 108.312 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 13.0 tttt -99.34 -18.57 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.53 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 10.2 pttt -108.91 153.65 42.31 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -162.48 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.45 1.763 . . . . 0.0 111.035 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 89.05 1.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -173.16 -178.31 43.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 111.018 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -52.36 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.14 0 C-N-CA 120.979 -2.509 . . . . 0.0 111.063 -0.122 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.87 154.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 110.261 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 125.72 157.22 9.54 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.133 . . . . 0.0 111.064 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 149.68 36.74 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.548 1.815 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.4 91.85 0.06 OUTLIER Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 154.03 42.13 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.453 1.765 . . . . 0.0 111.004 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 48.0 tt0 64.3 122.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.301 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 71.1 p -108.58 68.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.367 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 t -166.67 116.0 0.9 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.027 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -156.95 -63.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.028 1 C1'-O4'-C4' 115.028 6.031 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.639 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.96 1 C1'-O4'-C4' 105.788 -4.235 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 010 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.587 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 C1'-O4'-C4' 117.316 8.574 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.587 ' C8 ' H5'' ' B' ' 495' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 91.439 -10.043 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.579 ' C6 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 93.429 -8.622 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 1 O4'-C4'-C3' 90.623 -10.627 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.1 t -97.59 110.27 22.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.438 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.8 p -159.1 150.62 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.8 p -111.12 128.26 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.9 p -113.48 122.83 48.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 106.96 164.17 22.21 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 pp0? -118.62 145.2 45.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 0.769 . . . . 0.0 110.319 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.7 tptt -108.4 -62.87 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.107 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -113.93 143.51 44.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.334 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -122.5 153.91 38.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.431 1.082 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.92 90.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.444 1.09 . . . . 0.0 110.257 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -176.85 158.45 1.62 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.284 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -165.59 -91.48 0.08 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.508 1.13 . . . . 0.0 110.98 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.73 60.47 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -108.96 90.16 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.293 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.444 ' NH2' " O3'" ' B' ' 494' ' ' ' A' . 4.9 ptm85 -152.01 141.14 21.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 7.9 ttt180 -110.04 160.65 16.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.483 ' CG ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -104.71 51.26 0.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 110.335 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -39.24 108.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.964 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 38.03 57.12 1.6 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.295 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.458 ' CB ' ' HB2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -90.89 79.64 5.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.7 OUTLIER -53.37 156.29 2.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmm180 -68.58 -6.72 27.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 110.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -129.9 20.71 5.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -109.83 116.57 31.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.247 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 48.2 t -49.73 145.96 4.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.131 . . . . 0.0 108.272 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.567 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -112.93 32.69 5.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 109.369 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.462 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 16.7 t80 -133.01 -56.57 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 -179.89 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.584 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -96.97 -30.34 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.156 . . . . 0.0 108.283 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.584 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 93.82 29.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.38 1.05 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.5 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -108.39 127.96 54.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.273 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.449 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -86.25 137.81 32.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.74 -21.82 4.67 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.589 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.6 p-80 -140.56 157.85 44.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 0.791 . . . . 0.0 109.648 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.5 m0 -92.65 159.92 15.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 108.022 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.508 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.84 -35.56 73.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -63.16 -13.45 37.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.335 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -131.44 33.37 4.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.589 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.2 t -71.03 126.8 92.09 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 108.293 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.521 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 17.9 Cg_endo -75.18 -20.18 16.76 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.481 1.78 . . . . 0.0 110.948 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.37 -9.02 58.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.353 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.447 ' NZ ' ' O2 ' ' B' ' 495' ' ' ' C' . 42.5 mtpt -77.9 114.33 40.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -36.78 2.41 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.444 1.76 . . . . 0.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 6.3 mtm180 62.91 135.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 92.9 176.06 41.1 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 127.88 15.26 Favored 'Cis proline' 0 C--N 1.36 1.145 0 C-N-CA 121.102 -2.457 . . . . 0.0 111.05 -0.085 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.38 130.83 41.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -49.12 159.33 0.93 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.536 1.148 . . . . 0.0 110.987 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 97.79 1.11 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.499 1.789 . . . . 0.0 111.051 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.94 140.53 0.05 OUTLIER Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 119.36 5.63 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.499 1.789 . . . . 0.0 111.045 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.08 -61.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.7 t -123.58 127.95 49.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.513 1.133 . . . . 0.0 110.367 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 95.1 p -104.58 131.31 52.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.975 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.3 tp -95.14 136.41 35.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.544 1.152 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.483 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 C1'-O4'-C4' 117.248 8.498 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.483 ' C8 ' " H2'" ' B' ' 493' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 O4'-C4'-C3' 91.321 -10.128 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.559 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.923 2 C1'-O4'-C4' 117.236 8.485 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.567 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.079 2 C1'-O4'-C4' 117.03 8.255 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.508 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.945 3 C1'-O4'-C4' 117.129 8.365 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.948 3 O4'-C4'-C3' 93.528 -8.552 . 0.18 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m -133.65 121.74 22.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -146.51 123.4 3.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 29.9 m -70.1 174.29 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.7 p -170.27 156.56 5.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -98.91 169.44 23.07 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.469 1.106 . . . . 0.0 110.942 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.3 tt0 -158.03 75.43 0.75 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 0.768 . . . . 0.0 110.278 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -175.73 176.26 1.9 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 0.0 109.32 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -162.33 139.15 7.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.13 . . . . 0.0 110.336 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -94.56 102.93 14.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 -179.88 -54.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.232 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 64.97 135.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.603 1.189 . . . . 0.0 110.289 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.17 123.76 24.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.588 1.18 . . . . 0.0 111.034 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -46.99 147.0 3.44 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 128.17 34.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -147.28 164.12 34.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 15.1 mmm180 -122.45 92.64 3.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.33 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.419 ' CD ' " H1'" ' B' ' 496' ' ' ' A' . 3.9 mmp_? -126.09 68.26 1.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.33 -150.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.976 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.8 pm0 -91.0 31.78 1.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.535 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -65.61 82.97 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 0.0 109.225 -179.923 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 -60.9 157.81 14.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.21 -8.16 29.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.29 24.73 5.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.48 121.87 45.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 110.27 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 41.5 t -54.24 128.62 31.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 108.326 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.567 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.84 35.88 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.472 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.2 t80 -131.17 -53.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.38 -18.48 13.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.03 22.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.614 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.9 tt0 -87.75 122.82 31.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.58 121.7 28.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 109.382 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.9 -44.0 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.555 1.16 . . . . 0.0 111.0 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.614 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.73 156.11 26.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 0.734 . . . . 0.0 109.591 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -89.93 157.63 17.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 108.052 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.65 -34.38 72.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.42 ' HE3' ' N7 ' ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -66.22 -10.87 46.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.49 27.26 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.426 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -68.87 129.47 92.32 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 108.285 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 0.7 8.61 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.463 1.77 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.44 ' NZ ' ' N6 ' ' B' ' 494' ' ' ' A' . 4.3 tttt -97.71 -18.34 18.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.484 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -52.27 153.44 5.04 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.336 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 119.15 5.53 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.51 1.795 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.75 79.49 8.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 94.94 176.39 38.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 174.54 52.2 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.948 0.092 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 9.4 mmm180 -99.36 102.49 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 131.12 113.93 1.59 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.936 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 146.52 32.64 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.433 1.754 . . . . 0.0 111.02 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.63 115.13 54.97 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.268 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.22 15.17 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.519 1.799 . . . . 0.0 110.986 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -92.27 118.16 30.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.249 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 t -116.06 138.99 50.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 110.437 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -173.69 147.62 1.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.009 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -85.13 -65.9 0.96 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 C1'-O4'-C4' 117.188 8.431 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.472 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.991 1 O4'-C4'-C3' 91.015 -10.347 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.484 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.003 2 C1'-O4'-C4' 117.203 8.448 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.567 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.329 8.588 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.497 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.89 3 C1'-O4'-C4' 116.915 8.127 . 0.141 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.888 2 O4'-C4'-C3' 92.053 -9.605 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.8 p -126.16 159.08 33.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.393 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.1 p -147.69 126.09 3.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.345 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.0 p -134.74 -48.83 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -68.5 115.98 8.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.088 . . . . 0.0 109.986 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.84 -111.27 0.06 OUTLIER Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -157.21 -61.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.282 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.7 mttt -108.06 113.01 25.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.05 -39.38 63.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.334 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.7 t0 59.64 98.3 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -82.2 143.37 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.359 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 13.0 mp0 -92.61 -67.7 0.84 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 154.84 162.64 11.36 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 86.45 149.61 14.4 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.1 pm0 -115.36 -35.58 4.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 110.342 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.2 mtp180 -149.95 106.09 3.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.064 . . . . 0.0 110.348 179.923 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.29 171.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 110.305 -179.92 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -148.14 52.71 1.02 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 110.25 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.5 m 40.5 54.3 2.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.985 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.2 mt-30 38.98 51.42 1.88 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -54.21 90.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 -179.932 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -53.65 143.57 19.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.42 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.8 mmm180 -63.06 -11.3 18.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.573 1.171 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.83 32.53 5.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -120.98 112.58 18.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -50.56 129.36 22.22 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.579 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -97.25 34.54 1.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.558 ' CE2' ' HG3' ' A' ' 42' ' ' LYS . 11.3 t80 -130.31 -60.44 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.955 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.525 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.01 -20.4 16.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 108.261 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.15 23.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.626 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.48 127.18 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 126.67 35.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.82 -41.75 1.4 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.589 1.18 . . . . 0.0 110.998 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.626 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.05 155.9 28.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 0.777 . . . . 0.0 109.625 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m0 -89.51 155.88 19.0 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.058 -1.09 . . . . 0.0 108.058 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.507 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.62 -35.58 72.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.225 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.72 -17.53 60.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.597 1.185 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.77 32.79 4.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.543 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.7 t -68.68 127.77 93.09 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.48 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.96 -21.86 15.51 Favored 'Trans proline' 0 C--N 1.361 1.223 0 O-C-N 124.474 1.776 . . . . 0.0 111.055 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -6.66 54.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.57 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 2.4 mtmt -79.64 153.38 75.83 Favored Pre-proline 0 C--N 1.326 -0.435 0 O-C-N 124.439 1.087 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 134.15 17.5 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.025 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.7 ttm-85 -101.34 121.95 42.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.74 177.92 23.01 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.461 1.101 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 168.69 76.67 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.028 -2.489 . . . . 0.0 111.006 -0.014 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.8 mtt180 -40.74 132.49 2.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.259 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -94.68 149.49 19.39 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.514 1.134 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -170.17 0.75 Allowed 'Trans proline' 0 C--N 1.361 1.213 0 O-C-N 124.47 1.774 . . . . 0.0 110.958 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 77.4 mtt-85 -115.52 94.81 41.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 110.341 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 -40.49 0.92 Allowed 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.479 1.779 . . . . 0.0 110.968 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 5.4 mm-40 49.32 76.78 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.335 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.1 t -126.25 -47.04 1.62 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.399 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 60.35 106.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.1 tt -118.64 83.5 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 109.374 179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.924 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 C1'-O4'-C4' 117.005 8.228 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.469 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.882 1 O4'-C4'-C3' 91.028 -10.337 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.57 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.989 2 C1'-O4'-C4' 117.214 8.46 . 0.068 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.579 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 C1'-O4'-C4' 117.332 8.591 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.507 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.976 3 C1'-O4'-C4' 116.794 7.993 . 0.413 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.553 -9.962 . 0.058 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 3' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 83.0 m 65.06 -74.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.429 ' N ' ' O ' ' A' ' 1' ' ' ALA . 60.6 t 63.92 93.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.2 m -95.71 125.43 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 57.2 p -172.06 155.57 3.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 110.031 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -153.08 -154.64 6.8 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.57 1.169 . . . . 0.0 111.018 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -173.53 140.39 0.8 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 0.0 110.304 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.13 136.83 33.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.7 mp0 -99.8 135.14 41.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.27 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 64.21 170.98 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.2 ptt180 -126.04 55.3 1.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.294 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 73.93 -57.7 0.61 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.14 -98.88 2.47 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 149.55 169.15 15.63 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -57.7 -56.87 16.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 71.38 -60.31 0.52 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.81 -56.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.448 ' O ' ' N ' ' A' ' 20' ' ' GLN . 13.7 mtt180 40.26 70.15 0.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.26 96.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ARG . 4.3 tt0 38.82 53.85 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.334 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.57 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -88.93 92.6 9.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.332 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.6 OUTLIER -64.84 148.19 51.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.327 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.8 OUTLIER -67.11 -7.79 25.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 10.7 p-10 -127.92 25.99 5.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.414 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -112.42 119.74 39.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.331 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -55.77 129.04 37.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 108.331 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.564 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.93 35.45 2.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 494' ' ' ' A' . 17.0 t80 -129.23 -51.56 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.7 p -109.75 -22.05 12.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 108.297 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.04 26.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.546 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -97.47 120.07 37.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.386 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 129.24 34.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.78 -47.48 0.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.451 1.094 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 12.3 p-80 -113.73 155.76 25.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 0.73 . . . . 0.0 109.64 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.5 m0 -88.32 159.67 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.954 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -60.07 -33.85 72.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -9.48 47.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.6 21.43 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.37 131.82 91.66 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.583 1.177 . . . . 0.0 108.327 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 0.47 8.89 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.503 1.791 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -96.67 -19.32 19.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.571 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 6.5 mttt -64.14 112.22 7.09 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 59.81 5.27 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.483 1.78 . . . . 0.0 110.949 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.1 mtt85 -145.53 137.49 25.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.153 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 107.47 -178.4 21.76 Favored Glycine 0 CA--C 1.529 0.907 0 O-C-N 124.443 1.089 . . . . 0.0 111.038 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.07 16.76 Favored 'Cis proline' 0 C--N 1.36 1.141 0 C-N-CA 120.989 -2.505 . . . . 0.0 111.054 -0.057 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.81 85.49 0.08 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.125 . . . . 0.0 110.342 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -156.27 97.31 0.16 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 156.95 42.81 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.498 1.789 . . . . 0.0 110.941 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -146.19 148.76 36.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 107.47 2.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.501 1.79 . . . . 0.0 111.001 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.6 tt0 -66.5 146.61 54.34 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.8 p -121.7 165.31 15.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 70.6 p -144.83 -58.68 0.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.031 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 56' ' ' LEU . 0.8 OUTLIER -115.87 -38.87 3.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 0.0 109.327 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' LEU . 4.5 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.989 2 O4'-C4'-C3' 91.15 -10.25 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.627 ' C8 ' " O5'" ' B' ' 494' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.421 -2.639 1 C1'-O4'-C4' 105.11 -4.989 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 014 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.571 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.788 2 C1'-O4'-C4' 116.943 8.158 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.57 ' C2 ' ' HG ' ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.987 2 C1'-O4'-C4' 117.213 8.458 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.497 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 117.167 8.407 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.987 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 20.4 m 60.96 115.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.363 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -154.79 140.23 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.3 m -144.77 151.47 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.1 p 178.6 170.16 0.83 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.001 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.01 153.02 12.31 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.51 1.131 . . . . 0.0 111.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 178.61 142.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 -179.908 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.82 119.9 14.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -168.02 147.95 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 110.257 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 t0 176.96 165.44 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.914 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 66.47 150.33 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 41.3 tp60 -123.43 -58.56 1.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.24 102.67 0.04 OUTLIER Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.474 1.109 . . . . 0.0 110.97 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.11 174.37 36.05 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.64 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 110.365 179.9 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -178.68 133.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.267 179.916 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.25 155.96 9.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.2 mmp_? -57.13 144.64 34.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.9 m -44.33 94.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 0.0 110.039 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 36.71 43.14 0.25 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 110.288 -179.975 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.557 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -102.35 84.49 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.6 t0 -60.08 158.76 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.354 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.2 OUTLIER -66.88 -8.18 27.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 110.244 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.97 23.94 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.38 117.18 33.41 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.45 1.093 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 47.6 t -55.31 131.32 45.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.578 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.84 33.67 2.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.651 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.7 t80 -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 111.003 179.916 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.19 -23.59 12.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.23 26.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.524 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.2 122.79 42.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.14 131.49 35.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.248 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.96 -45.39 1.11 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.532 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.23 159.06 22.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.76 . . . . 0.0 109.563 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.567 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 4.1 m0 -91.7 161.65 14.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.505 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.68 -35.3 74.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.82 46.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.79 21.12 6.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.532 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.0 t -67.56 130.25 93.27 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.594 1.183 . . . . 0.0 108.264 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 0.36 8.97 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.508 1.793 . . . . 0.0 111.021 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -95.81 -19.25 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.372 1.045 . . . . 0.0 109.31 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.648 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 4.9 mttt -75.89 153.3 84.91 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 142.5 27.96 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.487 1.783 . . . . 0.0 110.974 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -121.77 88.19 2.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 110.29 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -112.97 176.14 17.26 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 157.86 99.29 Favored 'Cis proline' 0 C--N 1.361 1.221 0 C-N-CA 120.938 -2.526 . . . . 0.0 110.98 0.018 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.3 ttp180 -39.7 109.62 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -61.95 -174.13 1.75 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.933 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 67.78 5.88 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.371 1.721 . . . . 0.0 110.961 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.92 146.74 20.89 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 110.28 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.03 139.24 23.97 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.512 1.796 . . . . 0.0 110.982 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -155.33 125.15 6.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.304 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -143.3 112.92 6.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.422 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 61.7 m -116.73 129.62 56.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.79 169.25 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.555 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.889 2 O4'-C4'-C3' 91.893 -9.719 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.651 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.959 1 C1'-O4'-C4' 105.516 -4.538 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 015 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.648 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 C1'-O4'-C4' 117.235 8.483 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.578 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.023 2 O4'-C4'-C3' 91.544 -9.969 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.567 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 116.888 8.098 . 0.01 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 O4'-C4'-C3' 91.158 -10.245 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.8 t -124.26 141.38 52.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 110.421 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 85.2 t -115.45 -61.09 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 63.6 t 64.01 123.54 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 109.26 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.5 p -168.46 154.02 6.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 148.72 61.47 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -48.18 152.2 0.88 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.567 0.804 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.79 124.69 5.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.56 138.14 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -169.42 133.67 1.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 109.3 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpp_? -110.13 144.16 39.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -84.93 167.7 15.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.56 1.163 . . . . 0.0 110.269 -179.934 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -152.95 162.63 30.16 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.495 1.122 . . . . 0.0 111.047 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -164.97 -132.76 1.4 Allowed Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.26 167.14 14.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 0.735 . . . . 0.0 110.295 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -137.51 154.73 49.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 66.03 58.51 0.74 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.526 1.142 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 179.95 60.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.4 m 46.64 43.31 12.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.003 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 49.83 45.93 24.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.549 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -52.97 98.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.485 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -57.21 138.8 54.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 0.0 109.394 179.882 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 -66.11 -8.92 26.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.364 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -132.02 26.24 4.59 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.449 1.093 . . . . 0.0 109.213 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.485 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -111.25 120.77 43.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.432 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.4 t -54.23 132.65 43.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 108.277 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.576 ' HB2' ' C5 ' ' B' ' 496' ' ' ' A' . . . -101.68 32.57 3.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.637 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 27.0 t80 -127.19 -58.29 1.28 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 111.017 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.6 p -102.01 -22.21 14.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 108.342 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.59 26.53 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.513 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 45.1 mt-10 -95.75 120.16 35.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 29.8 tttt -78.78 126.68 31.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.13 -50.94 0.79 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.501 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.9 p-80 -110.54 156.61 20.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 0.748 . . . . 0.0 109.573 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m0 -90.12 162.68 15.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 108.027 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.49 -35.69 74.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.43 ' O ' ' NH1' ' A' ' 44' ' ' ARG . 0.3 OUTLIER -68.28 -9.14 45.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.426 ' OD1' ' NH1' ' A' ' 44' ' ' ARG . 0.6 OUTLIER -127.59 22.09 6.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.383 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.501 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -70.43 127.54 92.0 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 108.349 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 0.31 9.04 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.491 1.785 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.69 13.05 22.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.502 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.0 OUTLIER -129.08 153.5 80.34 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 108.89 2.82 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.495 1.787 . . . . 0.0 110.945 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.43 ' NH1' ' O ' ' A' ' 37' ' ' LYS . 13.2 tpt180 -63.08 119.38 9.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -64.42 -179.69 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.548 1.155 . . . . 0.0 111.053 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 164.72 87.69 Favored 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.016 -2.494 . . . . 0.0 110.999 0.076 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.2 mtt180 -92.81 143.15 26.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 110.288 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -59.11 -161.37 0.06 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.559 1.162 . . . . 0.0 111.013 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 109.56 2.95 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.49 1.784 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 mtm-85 -137.99 106.21 8.1 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 115.35 4.26 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.484 1.781 . . . . 0.0 111.06 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -149.02 136.84 20.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 110.314 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 31.2 m -73.74 133.97 43.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.457 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 67.9 148.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.012 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.55 111.99 23.59 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 179.92 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.619 1.199 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.517 ' C8 ' " H2'" ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.907 3 C1'-O4'-C4' 116.936 8.151 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.637 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.935 1 C1'-O4'-C4' 105.805 -4.216 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 016 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.502 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 O4'-C4'-C3' 93.995 -8.218 . 0.0 OUTLIER '7D dist 4a' 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.576 ' C5 ' ' HB2' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 C1'-O4'-C4' 117.334 8.594 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.521 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.02 3 C1'-O4'-C4' 116.28 7.422 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.881 2 C1'-O4'-C4' 117.014 8.237 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 37.4 m 61.36 146.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.443 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.9 p -158.29 141.61 6.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.27 167.66 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.0 p -145.78 159.5 43.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -89.11 175.56 43.16 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.481 1.113 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -160.16 143.26 13.69 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.526 0.78 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.14 172.43 13.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.22 141.4 39.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.0 p-10 -130.6 154.12 48.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.8 150.2 21.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -60.61 2.23 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 47.04 -169.73 0.05 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.544 1.152 . . . . 0.0 110.98 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 143.14 84.53 0.07 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.014 -0.835 . . . . 0.0 111.014 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -99.6 123.04 43.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.761 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.7 tpm_? -70.48 118.57 13.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.44 1.087 . . . . 0.0 110.3 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 59.53 112.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -118.18 81.39 1.67 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.315 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER 38.28 -151.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.002 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 22' ' ' ASP . 26.2 mt-30 -90.65 36.17 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.563 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -63.07 83.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.936 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.444 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 1.9 t0 -62.79 160.65 14.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 -67.1 -8.76 33.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -127.83 23.81 6.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -115.51 119.37 35.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.407 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 30.0 t -55.31 143.38 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 0.0 108.257 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.418 ' HB3' ' N7 ' ' B' ' 496' ' ' ' A' . . . -104.96 20.04 19.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.239 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.595 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 20.9 t80 -125.82 -52.35 1.56 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 110.967 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.576 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.6 p -109.44 -16.58 13.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.31 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 93.58 -29.42 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.55 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 5.8 mm-40 -37.04 128.72 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.6 133.89 37.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.99 -46.6 1.05 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.526 1.141 . . . . 0.0 111.045 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.584 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.9 p-80 -110.3 158.32 18.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 0.776 . . . . 0.0 109.58 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.564 ' CZ3' " H2'" ' B' ' 497' ' ' ' G' . 5.0 m0 -92.33 167.36 12.05 Favored 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.407 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.34 -40.23 81.59 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.291 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 mttp -69.55 -7.46 38.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -125.33 19.79 8.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.584 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.3 t -71.31 117.66 58.85 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 108.342 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.501 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.93 -6.94 18.73 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.556 1.819 . . . . 0.0 111.028 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.6 tttp -78.58 -15.7 58.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 34.3 mttt -54.54 108.57 1.18 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -179.46 4.98 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.563 1.822 . . . . 0.0 111.051 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -84.77 118.46 24.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 110.295 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -77.2 -178.25 47.17 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 179.05 31.99 Favored 'Cis proline' 0 C--N 1.359 1.095 0 C-N-CA 121.047 -2.48 . . . . 0.0 111.04 -0.06 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -170.56 156.81 5.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.557 1.16 . . . . 0.0 110.358 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.44 72.01 1.13 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.547 1.154 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 101.72 1.5 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.523 1.802 . . . . 0.0 111.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -54.64 135.76 63.75 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -55.35 0.08 OUTLIER 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.503 1.791 . . . . 0.0 111.035 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER 58.47 161.96 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.5 m 61.79 154.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.4 m 62.07 82.0 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.587 1.179 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -115.6 118.47 33.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.9 mm? . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.419 " H2'" ' N7 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.98 3 C1'-O4'-C4' 116.305 7.45 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.595 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.956 1 C5'-C4'-O4' 103.26 -4.243 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 017 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.499 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 C1'-O4'-C4' 116.52 7.689 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.563 ' C2 ' ' HG ' ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 O4'-C4'-C3' 91.447 -10.038 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.564 " H2'" ' CZ3' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 C1'-O4'-C4' 117.23 8.478 . 0.029 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.038 2 O4'-C4'-C3' 91.787 -9.795 . 0.1 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.2 m 57.16 71.58 0.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.5 p -107.52 54.21 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.163 . . . . 0.0 109.357 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -121.03 155.73 24.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.3 t -142.19 162.4 35.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.989 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -147.11 -160.73 8.99 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.507 1.129 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.1 tp60 -151.61 145.86 25.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 0.748 . . . . 0.0 110.257 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.16 122.16 37.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.61 146.56 38.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -80.83 153.0 27.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 mtt180 -109.25 121.81 45.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.265 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.38 159.05 24.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.344 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -115.87 150.58 18.61 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.444 1.09 . . . . 0.0 111.044 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -172.27 113.28 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -168.46 -59.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 0.78 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -138.84 174.06 10.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? -54.2 -179.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.292 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -141.27 49.25 1.64 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 0.0 110.307 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 46.65 47.72 14.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 44.49 43.97 6.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.355 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -46.89 95.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.463 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.1 OUTLIER -59.55 134.33 56.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.431 1.082 . . . . 0.0 109.286 -179.931 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.408 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -60.29 -14.14 16.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 -179.939 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.62 32.01 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.463 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.8 mt-30 -119.7 177.55 4.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.093 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.403 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 42.4 t -109.26 132.03 54.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.136 . . . . 0.0 108.235 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.597 ' HB3' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.05 34.7 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.454 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.8 t80 -131.73 -62.73 0.85 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -93.04 -27.17 17.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.61 26.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.472 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 7.7 tm-20 -88.47 171.16 10.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.412 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 0.2 OUTLIER -126.12 121.08 31.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.595 1.185 . . . . 0.0 109.296 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.21 -51.29 0.83 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.56 1.163 . . . . 0.0 111.064 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.489 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 14.1 p-80 -104.7 157.47 17.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.453 0.737 . . . . 0.0 109.555 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.434 ' CZ3' " H2'" ' B' ' 497' ' ' ' G' . 4.6 m0 -95.62 158.71 15.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.537 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.4 -35.39 71.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -13.02 24.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -134.44 35.89 3.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.489 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.4 t -73.89 132.07 80.73 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.586 1.179 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 0.97 8.27 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.513 1.796 . . . . 0.0 111.022 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.42 ' HE2' ' C6 ' ' B' ' 494' ' ' ' A' . 19.2 tttp -97.49 -19.36 18.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.501 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.7 OUTLIER -39.66 100.0 0.21 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 156.26 42.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 0.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -96.8 85.97 3.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 58.96 175.99 0.73 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 143.43 77.76 Favored 'Cis proline' 0 C--N 1.36 1.167 0 C-N-CA 120.995 -2.502 . . . . 0.0 111.02 -0.003 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 75.25 139.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.332 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 179.54 -145.33 6.51 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.458 1.099 . . . . 0.0 110.934 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 85.05 1.56 Allowed 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.539 1.81 . . . . 0.0 110.986 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 19.8 mmt85 60.64 87.08 0.14 Allowed Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 110.199 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -58.59 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.501 1.79 . . . . 0.0 110.967 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 61.79 68.22 0.71 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 0.0 110.256 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.8 m -157.01 77.29 0.88 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.156 . . . . 0.0 110.413 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 65.6 m -154.53 119.99 5.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.1 mp -112.15 67.84 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.9 tt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.986 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.564 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.505 -1.851 2 C1'-O4'-C4' 116.968 8.187 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.564 ' C8 ' " H2'" ' B' ' 493' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.994 -10.361 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.524 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.13 8.367 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.597 ' C5 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.034 2 C1'-O4'-C4' 117.457 8.73 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.537 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.881 3 C1'-O4'-C4' 117.046 8.274 . 0.417 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.439 7.599 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.3 t -162.34 137.62 7.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 0.0 110.446 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 14.3 p -170.14 136.46 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.7 p -136.55 120.88 24.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 89.9 p -103.77 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.973 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.64 -173.19 6.64 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 0.0 110.907 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 62.4 mt-30 -151.87 165.43 34.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.516 0.774 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.89 144.54 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.396 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.57 170.1 10.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.257 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 p30 177.57 167.8 0.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.26 164.76 12.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 65.31 96.26 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 0.0 110.285 179.908 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -179.38 95.12 0.1 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 0.0 110.98 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.77 -106.0 0.19 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 62.22 171.14 0.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 0.725 . . . . 0.0 110.371 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 ttm180 64.47 125.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.421 1.076 . . . . 0.0 110.314 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.36 168.56 9.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.425 ' O ' ' N ' ' A' ' 20' ' ' GLN . 5.0 mtm180 -97.08 62.45 1.82 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.342 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -41.43 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 110.047 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 18' ' ' ARG . 7.1 mt-30 38.57 43.66 0.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.421 HD11 ' N3 ' ' B' ' 496' ' ' ' A' . 0.2 OUTLIER -68.34 94.64 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER -57.07 140.52 48.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.444 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.6 mmm180 -66.88 -8.07 26.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -126.72 26.03 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.4 mt-30 -108.52 -177.65 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.438 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.5 t -117.15 124.96 50.45 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.497 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.574 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -92.18 33.24 1.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.632 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 11.9 t80 -129.43 -63.04 0.95 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 111.065 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.532 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -97.76 -21.64 16.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 108.345 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.532 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.99 22.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.376 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' OE2' ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -82.96 149.83 26.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.5 ttpt -109.24 116.03 31.13 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.82 -50.0 0.76 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.578 1.174 . . . . 0.0 110.976 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.451 ' ND1' ' OE2' ' A' ' 31' ' ' GLU . 7.7 p-80 -106.2 156.89 18.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -92.7 155.23 17.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 108.05 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.464 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.21 -32.8 70.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -12.36 36.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.83 32.29 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HB2' ' HA ' ' A' ' 36' ' ' ALA . 40.2 t -72.06 132.56 84.44 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 108.281 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 0.98 8.22 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.0 tttp -94.45 -19.81 20.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.495 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 2.8 mtmt -64.34 117.34 36.15 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 128.3 11.35 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.423 ' HB2' ' NH1' ' A' ' 44' ' ' ARG . 3.4 ttm105 -90.29 94.52 9.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 110.295 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 59.65 176.71 1.13 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.037 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 171.33 68.58 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 120.976 -2.51 . . . . 0.0 110.967 -0.037 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.91 163.14 0.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -140.49 69.99 0.45 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.44 1.088 . . . . 0.0 110.987 179.93 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 158.54 42.14 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.479 1.778 . . . . 0.0 111.07 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 55.03 95.14 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.329 -179.925 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -50.64 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.526 1.803 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.41 ' O ' ' C ' ' A' ' 53' ' ' THR . 18.3 tm0? -171.78 -59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.41 ' C ' ' O ' ' A' ' 52' ' ' GLN . 54.5 p 37.55 -155.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.0 t 60.96 144.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.054 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.6 tm? 73.66 -69.77 0.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.316 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . 0.547 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 93.372 -8.663 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.632 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.505 -1.85 1 C5'-C4'-O4' 102.386 -4.867 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 019 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.495 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.988 3 C1'-O4'-C4' 116.173 7.304 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.574 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.922 2 O4'-C4'-C3' 91.479 -10.015 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.464 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.031 2 C1'-O4'-C4' 116.901 8.112 . 0.029 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 O4'-C4'-C3' 91.357 -10.102 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 7.0 t -173.06 64.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.385 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.2 p -66.4 158.36 5.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 109.312 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -133.97 174.32 13.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -152.11 135.95 16.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.008 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -177.22 126.67 1.12 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -168.76 166.79 11.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 0.784 . . . . 0.0 110.301 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -139.17 90.6 2.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -126.27 112.61 15.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -95.99 165.68 12.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 24.9 mtp180 -91.29 166.7 12.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -133.59 147.48 51.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.101 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -129.38 171.95 19.95 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.522 1.138 . . . . 0.0 111.02 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.76 -79.75 0.88 Allowed Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.941 -0.864 . . . . 0.0 110.941 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 58.78 156.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 0.74 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.0 tpp180 -134.83 -57.75 0.82 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.552 1.158 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.4 mtp180 -110.86 141.98 43.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.08 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.424 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.1 OUTLIER -91.96 68.79 5.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER 37.84 -148.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.946 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 22' ' ' ASP . 4.1 mm-40 -94.7 43.13 1.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.571 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.1 OUTLIER -39.5 98.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -77.09 150.53 35.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.92 -10.75 31.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.256 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.95 26.54 7.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -114.76 117.66 31.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.905 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.437 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 33.8 t -56.32 135.04 53.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 108.286 179.93 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.572 ' HB2' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.63 20.81 14.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.639 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.6 t80 -121.51 -53.03 2.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -109.22 -14.95 14.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 93.48 -27.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.545 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 12.2 mm-40 -42.42 129.18 3.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 110.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.06 136.02 35.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.249 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.86 -45.39 1.14 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 111.034 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.46 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.9 p-80 -112.27 155.91 23.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.473 0.749 . . . . 0.0 109.556 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -87.82 156.74 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 107.987 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.483 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.58 -37.96 76.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.1 mttt -64.48 -12.52 44.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.89 21.45 8.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.46 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -65.37 128.93 94.22 Favored Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.535 1.147 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 0.36 8.98 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.491 1.785 . . . . 0.0 110.968 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.3 -18.46 18.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 1.3 mttt -57.34 153.06 28.89 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.418 1.074 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 104.64 1.93 Allowed 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.502 1.79 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.48 115.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 61.6 176.26 2.12 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 173.07 59.74 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.941 -2.525 . . . . 0.0 111.031 -0.078 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.33 128.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.256 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -38.22 157.98 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.538 1.149 . . . . 0.0 111.058 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 157.33 42.76 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.514 1.797 . . . . 0.0 110.931 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -157.32 96.7 2.04 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 110.341 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 146.38 32.39 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.46 1.768 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -165.91 142.38 5.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.339 -179.918 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.8 t -66.82 111.66 3.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.441 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 94.7 p -147.36 121.24 9.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.926 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.47 -64.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 -179.963 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.941 2 C1'-O4'-C4' 116.045 7.161 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 494' ' ' ' A' . . . . . 0.639 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.955 1 C5'-C4'-O4' 103.451 -4.107 OUTLIER-EPSILON 0.0 OUTLIER delta 0.0 . . . . . . . . . . 4 4 . 1 . 020 nuclear orig full ' B' B ' 495' ' ' ' C' . . . . . 0.593 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 C1'-O4'-C4' 117.161 8.401 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 496' ' ' ' A' . . . . . 0.593 ' C8 ' " H4'" ' B' ' 495' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.29 8.544 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 497' ' ' ' G' . . . . . 0.483 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.923 3 C1'-O4'-C4' 116.795 7.995 . 0.116 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 C1'-O4'-C4' 115.638 6.709 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 64.1 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -66.17 -8.6 25.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -130.22 28.03 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 12.2 tt0 -117.76 124.55 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.6 t -59.59 130.88 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 108.304 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.78 34.43 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.7 t80 -129.38 -58.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -101.16 -22.34 14.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 108.269 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.16 25.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.319 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.538 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 16.7 mm-40 -97.73 129.16 44.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -87.76 131.86 34.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.43 -42.01 1.42 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 110.965 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.455 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 17.2 p-80 -119.3 158.36 26.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.604 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -91.8 160.92 15.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 107.983 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.95 -36.91 75.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.357 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 44.6 mttp -66.01 -11.1 45.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -126.8 24.53 6.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.5 t -71.02 131.39 87.27 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 108.277 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 110.959 -179.976 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.429 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.8 mmm180 -63.28 -11.93 25.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.25 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.23 31.07 6.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.429 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 4.5 mt-30 -115.79 178.32 4.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.36 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.7 t -109.64 133.81 52.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 108.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.01 34.59 2.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 21.7 t80 -129.76 -57.62 1.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.99 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.555 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.9 p -102.19 -19.49 15.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.03 24.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.555 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -78.58 -177.56 5.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -139.99 119.58 13.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.4 -43.43 1.3 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.117 . . . . 0.0 111.041 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.2 p80 -109.1 155.8 20.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.595 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -92.0 163.61 13.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.007 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.1 -43.0 81.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.268 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -66.41 -13.22 60.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.7 8.09 14.87 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 34.7 t -60.82 129.56 90.13 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.075 . . . . 0.0 108.306 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.46 1.768 . . . . 0.0 111.033 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 mmm180 -63.08 -11.38 19.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.76 32.71 5.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.901 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.5 mt-30 -121.12 112.63 18.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -50.6 129.38 22.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 0.0 108.236 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.21 34.44 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.326 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -130.28 -60.45 1.01 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.06 -20.3 16.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 108.273 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.2 23.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.425 ' HB3' ' NE2' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.43 127.07 36.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.305 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.89 126.66 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.85 -41.85 1.39 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CE1' ' HD2' ' A' ' 40' ' ' PRO . 22.0 p80 -117.03 156.0 28.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.462 0.742 . . . . 0.0 109.602 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -89.64 155.93 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.915 -1.143 . . . . 0.0 107.915 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.56 -35.63 72.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.76 -17.44 61.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.283 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.85 32.68 4.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.444 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 43.4 t -68.56 127.68 93.15 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 108.342 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.613 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.139 0 O-C-N 124.522 1.801 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.16 -8.2 29.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.283 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.3 24.62 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.46 121.96 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.7 t -54.3 128.63 32.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.326 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.83 35.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.2 t80 -131.2 -53.29 1.03 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.42 -18.39 13.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.07 22.27 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.455 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 3.0 tt0 -87.72 122.76 31.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.71 121.74 28.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.92 -44.0 1.13 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.121 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.409 ' NE2' ' HB3' ' A' ' 31' ' ' GLU . 19.8 p80 -115.75 156.17 26.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.616 0.833 . . . . 0.0 109.581 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.01 157.64 17.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 107.981 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.59 -34.42 72.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.27 -10.85 46.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.072 . . . . 0.0 109.222 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.53 27.29 5.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 40.0 t -68.92 129.5 92.25 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.423 1.077 . . . . 0.0 108.249 -179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 0.0 110.975 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.94 -13.9 18.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -124.69 35.69 4.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -113.23 179.24 4.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.6 t -117.07 125.88 51.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 108.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.94 33.83 1.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.43 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 14.5 t80 -127.99 -57.74 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.7 p -105.69 -19.17 13.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.319 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.6 21.26 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.427 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 13.1 tp10 -80.89 150.72 28.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.411 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -109.71 118.85 37.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.39 -52.61 0.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.56 1.163 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 12.2 p80 -102.46 156.46 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 109.629 179.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -92.17 159.48 15.63 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.64 -35.24 74.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -67.55 -9.92 47.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -129.0 24.12 5.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.599 1.187 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.3 t -71.25 132.23 86.26 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.313 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.133 0 O-C-N 124.592 1.838 . . . . 0.0 111.02 -179.992 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.7 t0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.379 -0.6 . . . . 0.0 109.379 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.95 -8.09 27.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 110.27 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.98 23.94 4.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.33 117.11 33.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 48.1 t -55.22 131.37 45.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.93 33.72 2.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.419 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 25.9 t80 -127.77 -55.0 1.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.571 1.169 . . . . 0.0 110.973 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.32 -23.57 12.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 108.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.18 26.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.17 122.7 42.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 110.27 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.04 131.43 35.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.94 -45.33 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.583 1.177 . . . . 0.0 111.02 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.27 159.04 22.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 0.784 . . . . 0.0 109.646 179.914 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -91.69 161.66 14.81 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.67 -35.31 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.613 1.196 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.81 46.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.73 21.01 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.9 t -67.49 130.3 93.34 Favored Pre-proline 0 C--N 1.323 -0.552 0 O-C-N 124.536 1.148 . . . . 0.0 108.294 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.168 0 O-C-N 124.56 1.821 . . . . 0.0 111.023 179.993 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.471 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.82 -11.54 18.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 110.24 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 29.0 p30 -124.62 33.09 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.9 mt-30 -116.13 -174.81 2.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -114.87 145.86 41.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 108.302 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -113.52 41.25 2.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -142.68 -55.94 0.43 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.965 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.5 p -100.58 -24.11 14.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 108.323 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.23 25.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.349 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 38.1 tt0 -84.6 166.47 17.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.451 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -126.08 120.86 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.54 -37.86 1.93 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.579 1.175 . . . . 0.0 110.949 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.477 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 8.6 p80 -115.96 156.92 25.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 0.748 . . . . 0.0 109.615 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -94.76 165.36 12.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.575 1.172 . . . . 0.0 107.947 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.43 -43.25 79.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.44 -13.41 39.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.79 22.0 10.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 44.0 t -72.1 119.27 73.63 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 108.334 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.156 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.984 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -67.56 -7.23 24.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.41 24.07 5.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.1 OUTLIER -111.37 121.88 46.38 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -56.72 128.81 38.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 108.238 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.96 34.42 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.417 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 19.6 t80 -128.58 -54.15 1.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.967 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.7 p -106.52 -22.16 12.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 108.318 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.38 25.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.403 1.065 . . . . 0.0 109.33 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.509 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.1 mt-10 -96.5 120.13 36.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 9.7 tttt -79.57 128.87 33.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 0.0 109.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.32 -48.43 0.92 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.389 1.056 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 27.5 p80 -113.44 157.59 21.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 0.722 . . . . 0.0 109.539 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.36 158.16 17.26 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.91 -33.64 72.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.55 -9.94 47.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.38 23.57 5.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -67.09 132.25 93.66 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 108.276 -179.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 111.045 -179.993 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.472 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt180 -67.95 -7.69 30.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.87 21.96 5.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.472 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -109.95 118.58 36.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -53.05 136.4 35.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.476 1.11 . . . . 0.0 108.217 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.39 33.32 3.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 31.9 t80 -130.53 -61.32 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.7 p -100.39 -18.71 16.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.515 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.59 20.63 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.502 ' HG2' ' CD2' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -83.79 123.62 30.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.7 114.68 23.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.407 1.067 . . . . 0.0 109.264 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.28 -49.96 0.6 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.478 1.111 . . . . 0.0 110.946 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.536 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 21.8 p80 -107.66 155.08 20.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 0.746 . . . . 0.0 109.552 -179.906 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -87.36 165.37 15.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 107.996 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.79 -38.86 79.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -69.7 -7.65 41.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -124.34 19.18 8.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.536 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 39.3 t -71.17 120.64 80.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.249 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.419 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.15 0 O-C-N 124.471 1.774 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -12.37 23.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.408 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.5 OUTLIER -119.54 28.19 8.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.4 mt-30 -118.57 117.28 28.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.274 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 42.4 t -58.98 132.29 53.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 108.3 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.97 26.35 4.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 0.0 109.26 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 18.6 t80 -127.14 -53.89 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.587 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.1 p -110.25 -14.22 14.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.364 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.587 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 94.04 -27.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.402 1.064 . . . . 0.0 109.271 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.548 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.7 mm-40 -42.99 127.3 4.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 110.33 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -92.05 135.53 33.89 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.442 1.089 . . . . 0.0 109.386 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.47 -47.68 1.0 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.123 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.527 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.5 p-80 -111.02 155.75 22.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.627 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m0 -87.65 157.56 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 107.974 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.23 -33.98 69.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.11 -19.05 65.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -119.47 23.08 11.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.527 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -64.39 125.03 87.58 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 108.312 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 0.0 111.007 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmm180 -68.58 -6.72 27.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 110.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -129.9 20.71 5.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -109.83 116.57 31.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.247 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 48.2 t -49.73 145.96 4.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.131 . . . . 0.0 108.272 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -112.93 32.69 5.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 109.369 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 16.7 t80 -133.01 -56.57 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 -179.89 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.584 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -96.97 -30.34 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.156 . . . . 0.0 108.283 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.584 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 93.82 29.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.38 1.05 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.5 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -108.39 127.96 54.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.273 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.449 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -86.25 137.81 32.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.74 -21.82 4.67 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.6 p-80 -140.56 157.85 44.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 0.791 . . . . 0.0 109.648 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.5 m0 -92.65 159.92 15.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 108.022 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.84 -35.56 73.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -63.16 -13.45 37.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.335 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -131.44 33.37 4.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.2 t -71.03 126.8 92.09 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 108.293 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.519 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 17.9 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.481 1.78 . . . . 0.0 110.948 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.21 -8.16 29.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.29 24.73 5.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.48 121.87 45.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 110.27 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.5 t -54.24 128.62 31.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 108.326 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.84 35.88 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.2 t80 -131.17 -53.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.38 -18.48 13.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.03 22.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.455 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 2.9 tt0 -87.75 122.82 31.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.58 121.7 28.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 109.382 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.9 -44.0 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.555 1.16 . . . . 0.0 111.0 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.407 ' NE2' ' HB3' ' A' ' 31' ' ' GLU . 20.0 p80 -115.73 156.11 26.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 0.734 . . . . 0.0 109.591 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -89.93 157.63 17.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 108.052 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.65 -34.38 72.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.22 -10.87 46.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.49 27.26 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 39.8 t -68.87 129.47 92.32 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 108.285 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.175 0 O-C-N 124.463 1.77 . . . . 0.0 111.045 179.964 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 mmm180 -63.06 -11.3 18.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.573 1.171 . . . . 0.0 110.304 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.83 32.53 5.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.5 mt-30 -120.98 112.58 18.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 110.334 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -50.56 129.36 22.22 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.25 34.54 1.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.3 t80 -130.31 -60.44 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.955 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.525 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.01 -20.4 16.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 108.261 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.15 23.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.427 ' HB3' ' NE2' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.48 127.18 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 126.67 35.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.82 -41.75 1.4 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.589 1.18 . . . . 0.0 110.998 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.608 ' CE1' ' HD2' ' A' ' 40' ' ' PRO . 21.9 p80 -117.05 155.9 28.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 0.777 . . . . 0.0 109.625 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m0 -89.51 155.88 19.0 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.058 -1.09 . . . . 0.0 108.058 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.62 -35.58 72.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.225 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.72 -17.53 60.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.597 1.185 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.77 32.79 4.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.444 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 43.7 t -68.68 127.77 93.09 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.608 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.223 0 O-C-N 124.474 1.776 . . . . 0.0 111.055 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.415 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -7.79 25.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 10.7 p-10 -127.92 25.99 5.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -112.42 119.74 39.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.331 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -55.77 129.04 37.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 108.331 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 35.45 2.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.0 t80 -129.23 -51.56 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.968 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.7 p -109.75 -22.05 12.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 108.297 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.04 26.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.546 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -97.47 120.07 37.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.386 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 129.24 34.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.78 -47.48 0.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.451 1.094 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 25.3 p80 -113.73 155.76 25.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 0.73 . . . . 0.0 109.64 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.5 m0 -88.32 159.67 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.954 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.07 -33.85 72.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -9.48 47.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.6 21.43 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.37 131.82 91.66 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.583 1.177 . . . . 0.0 108.327 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.14 0 O-C-N 124.503 1.791 . . . . 0.0 110.976 -179.964 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.6 t0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.88 -8.18 27.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 110.244 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.97 23.94 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.38 117.18 33.41 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.45 1.093 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.418 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 47.6 t -55.31 131.32 45.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.84 33.67 2.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.418 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 25.7 t80 -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 111.003 179.916 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.19 -23.59 12.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.23 26.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.524 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.2 122.79 42.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.14 131.49 35.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.248 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.96 -45.39 1.11 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.23 159.06 22.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.76 . . . . 0.0 109.563 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -91.7 161.65 14.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.68 -35.3 74.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.82 46.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.79 21.12 6.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.0 t -67.56 130.25 93.27 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.594 1.183 . . . . 0.0 108.264 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.175 0 O-C-N 124.508 1.793 . . . . 0.0 111.021 179.985 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.485 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.394 -0.595 . . . . 0.0 109.394 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 -66.11 -8.92 26.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.364 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -132.02 26.24 4.59 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.449 1.093 . . . . 0.0 109.213 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.485 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 13.1 tt0 -111.25 120.77 43.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.432 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.4 t -54.23 132.65 43.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 108.277 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 32.57 3.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.432 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 27.0 t80 -127.19 -58.29 1.28 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 111.017 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.6 p -102.01 -22.21 14.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 108.342 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.59 26.53 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.513 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 45.1 mt-10 -95.75 120.16 35.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 29.8 tttt -78.78 126.68 31.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.13 -50.94 0.79 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 27.0 p80 -110.54 156.61 20.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 0.748 . . . . 0.0 109.573 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m0 -90.12 162.68 15.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 108.027 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.49 -35.69 74.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -179.918 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.28 -9.14 45.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.59 22.09 6.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.383 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.447 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 36.6 t -70.43 127.54 92.0 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 108.349 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.158 0 O-C-N 124.491 1.785 . . . . 0.0 111.004 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.411 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.9 t0 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 -67.1 -8.76 33.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.435 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 1.3 m-20 -127.83 23.81 6.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.411 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -115.51 119.37 35.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.404 ' HB2' ' O ' ' A' ' 31' ' ' GLU . 30.0 t -55.31 143.38 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 0.0 108.257 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.96 20.04 19.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.239 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.9 t80 -125.82 -52.35 1.56 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.576 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.6 p -109.44 -16.58 13.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.31 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 93.58 -29.42 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.55 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 5.8 mm-40 -37.04 128.72 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.435 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -94.6 133.89 37.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.99 -46.6 1.05 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.526 1.141 . . . . 0.0 111.045 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.551 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 19.6 p80 -110.3 158.32 18.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 0.776 . . . . 0.0 109.58 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.0 m0 -92.33 167.36 12.05 Favored 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.34 -40.23 81.59 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 mttp -69.55 -7.46 38.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -125.33 19.79 8.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.551 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 49.3 t -71.31 117.66 58.85 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 108.342 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.499 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.155 0 O-C-N 124.556 1.819 . . . . 0.0 111.028 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.29 -14.14 16.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.62 32.01 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.8 mt-30 -119.7 177.55 4.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.093 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -109.26 132.03 54.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.136 . . . . 0.0 108.235 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.05 34.7 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.8 t80 -131.73 -62.73 0.85 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 111.038 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -93.04 -27.17 17.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.61 26.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.472 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 7.7 tm-20 -88.47 171.16 10.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.412 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 0.2 OUTLIER -126.12 121.08 31.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.595 1.185 . . . . 0.0 109.296 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.21 -51.29 0.83 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.56 1.163 . . . . 0.0 111.064 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.477 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 14.1 p-80 -104.7 157.47 17.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.453 0.737 . . . . 0.0 109.555 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -95.62 158.71 15.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.4 -35.39 71.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -13.02 24.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -134.44 35.89 3.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.4 t -73.89 132.07 80.73 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.586 1.179 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.361 1.202 0 O-C-N 124.513 1.796 . . . . 0.0 111.022 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.6 mmm180 -66.88 -8.07 26.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -126.72 26.03 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.4 mt-30 -108.52 -177.65 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.438 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.5 t -117.15 124.96 50.45 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.497 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -92.18 33.24 1.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.438 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 11.9 t80 -129.43 -63.04 0.95 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 111.065 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.532 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -97.76 -21.64 16.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 108.345 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.532 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.99 22.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.376 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' OE2' ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -82.96 149.83 26.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.5 ttpt -109.24 116.03 31.13 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.82 -50.0 0.76 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.578 1.174 . . . . 0.0 110.976 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.451 ' ND1' ' OE2' ' A' ' 31' ' ' GLU . 7.7 p-80 -106.2 156.89 18.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -92.7 155.23 17.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 108.05 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.431 ' HA ' ' HB2' ' A' ' 39' ' ' CYS . . . -59.21 -32.8 70.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -12.36 36.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.83 32.29 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.431 ' HB2' ' HA ' ' A' ' 36' ' ' ALA . 40.2 t -72.06 132.56 84.44 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 108.281 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.159 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 -179.974 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.92 -10.75 31.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.256 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.95 26.54 7.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -114.76 117.66 31.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.905 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.406 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 33.8 t -56.32 135.04 53.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 108.286 179.93 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.63 20.81 14.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 25.6 t80 -121.51 -53.03 2.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -109.22 -14.95 14.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 93.48 -27.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.545 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 12.2 mm-40 -42.42 129.18 3.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 110.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.06 136.02 35.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.249 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.86 -45.39 1.14 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 111.034 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.44 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.9 p-80 -112.27 155.91 23.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.473 0.749 . . . . 0.0 109.556 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -87.82 156.74 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 107.987 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.58 -37.96 76.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.1 mttt -64.48 -12.52 44.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.89 21.45 8.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.44 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -65.37 128.93 94.22 Favored Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.535 1.147 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.096 0 O-C-N 124.491 1.785 . . . . 0.0 110.968 -179.994 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.9 t -147.51 127.84 13.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.3 m -123.87 91.23 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -169.95 121.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.0 p -175.13 162.03 2.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.971 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.01 121.67 3.28 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -154.23 96.03 1.89 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 0.777 . . . . 0.0 110.246 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -160.55 145.94 14.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.8 mt-30 -132.63 103.11 5.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -158.08 135.21 10.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -156.35 144.43 19.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 110.303 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 mt-30 -123.76 164.6 18.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 88.31 132.74 4.16 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.525 1.14 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.86 151.65 46.23 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -177.81 126.37 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.23 -63.49 1.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.324 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -179.93 51.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.88 54.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.36 -150.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.01 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.0 mm-40 -91.02 30.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.593 HD12 " H2'" ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -57.06 88.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 64.1 m-20 -65.61 158.56 26.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -66.17 -8.6 25.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -130.22 28.03 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 12.2 tt0 -117.76 124.55 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.6 t -59.59 130.88 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 108.304 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.78 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.78 34.43 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 17.7 t80 -129.38 -58.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -101.16 -22.34 14.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 108.269 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.16 25.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.319 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.538 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 16.7 mm-40 -97.73 129.16 44.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -87.76 131.86 34.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.43 -42.01 1.42 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 110.965 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.455 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 17.2 p-80 -119.3 158.36 26.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.604 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -91.8 160.92 15.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 107.983 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.544 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.95 -36.91 75.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.357 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 44.6 mttp -66.01 -11.1 45.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -126.8 24.53 6.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.5 t -71.02 131.39 87.27 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 108.277 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.6 8.71 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 110.959 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -110.33 13.64 22.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.476 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -76.76 153.44 83.21 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 166.05 29.94 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.544 1.813 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -157.87 129.98 7.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 128.4 -178.38 17.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.518 1.136 . . . . 0.0 111.021 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 135.38 40.26 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 120.972 -2.512 . . . . 0.0 110.983 -0.062 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.92 113.8 1.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 110.337 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 159.97 77.14 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 0.0 110.975 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 84.42 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.483 1.78 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 11.1 mtt85 -144.7 86.53 7.89 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.283 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -52.63 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.543 1.812 . . . . 0.0 110.983 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.06 106.48 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 0.0 110.32 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 38.6 p -79.99 90.06 5.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 110.405 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.81 168.39 19.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.033 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.1 110.66 13.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.2 pp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -179.981 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 C1'-O4'-C4' 116.09 7.211 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.61 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.984 1 C1'-O4'-C4' 105.766 -4.26 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 001 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.614 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.902 2 C1'-O4'-C4' 117.022 8.247 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.78 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 C1'-O4'-C4' 117.009 8.232 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.544 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 3 C1'-O4'-C4' 117.153 8.393 . 0.285 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.003 2 O4'-C4'-C3' 91.749 -9.822 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.5 t -132.09 124.83 29.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.591 1.182 . . . . 0.0 110.359 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 67.2 t -130.91 149.49 33.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 67.8 t -105.81 137.53 35.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.7 t -155.96 146.5 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 0.0 110.011 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 129.18 98.3 0.88 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.541 1.151 . . . . 0.0 110.926 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -153.36 -58.08 0.13 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 0.794 . . . . 0.0 110.293 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.07 149.56 44.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -132.14 158.85 40.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.6 t0 -146.38 135.74 22.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.155 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.3 106.71 5.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.267 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -104.46 138.43 40.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.77 131.88 2.16 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.494 1.121 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -114.72 176.35 16.75 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -108.37 74.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 110.301 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -171.79 154.19 3.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.266 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 179.44 119.53 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 69.2 mtt180 -118.85 76.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 110.299 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 41.96 41.22 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.621 1.201 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 42.71 53.86 4.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.255 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.47 100.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -59.48 133.45 56.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.934 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 3.8 mmm180 -63.28 -11.93 25.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.25 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.23 31.07 6.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.429 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 4.5 mt-30 -115.79 178.32 4.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.36 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.7 t -109.64 133.81 52.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 108.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.569 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -103.01 34.59 2.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.62 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 21.7 t80 -129.76 -57.62 1.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.99 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.555 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.9 p -102.19 -19.49 15.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CE ' ' N1 ' ' B' ' 496' ' ' ' A' . 0.1 OUTLIER 89.03 24.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.555 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -78.58 -177.56 5.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -139.99 119.58 13.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.4 -43.43 1.3 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.117 . . . . 0.0 111.041 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.538 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.6 p-80 -109.1 155.8 20.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -92.0 163.61 13.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.007 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.611 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -57.1 -43.0 81.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -66.41 -13.22 60.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.7 8.09 14.87 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.538 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.7 t -60.82 129.56 90.13 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.075 . . . . 0.0 108.306 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 0.45 8.92 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.46 1.768 . . . . 0.0 111.033 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -101.32 -17.48 16.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.161 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.529 ' HB3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -116.36 153.35 48.73 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.341 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.431 ' O ' ' CD ' ' A' ' 42' ' ' LYS . 18.1 Cg_endo -74.99 171.7 17.8 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.46 1.769 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -72.92 97.69 2.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 110.294 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -109.27 176.03 19.39 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 167.6 79.96 Favored 'Cis proline' 0 C--N 1.361 1.193 0 C-N-CA 121.004 -2.498 . . . . 0.0 110.96 0.061 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.34 138.46 46.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 38.37 91.28 0.01 OUTLIER Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -174.0 1.78 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.559 1.821 . . . . 0.0 111.047 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -99.84 108.8 53.31 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 110.368 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.93 -59.16 0.04 OUTLIER 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.485 1.781 . . . . 0.0 110.933 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 65.37 88.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.303 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.5 t -58.99 -22.07 59.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.425 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.5 m -151.11 154.36 36.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 110.036 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -84.87 153.01 23.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.9 pp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.237 -179.986 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 93.084 -8.868 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.62 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.958 1 C1'-O4'-C4' 105.833 -4.186 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 002 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.543 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 C1'-O4'-C4' 117.239 8.488 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.569 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.876 2 C1'-O4'-C4' 117.246 8.495 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.611 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.939 3 C1'-O4'-C4' 116.828 8.032 . 0.092 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.928 2 O4'-C4'-C3' 90.89 -10.436 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.7 p -126.16 159.1 33.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.381 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.2 p -147.72 126.06 3.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.435 HG13 ' N ' ' A' ' 5' ' ' SER . 8.0 p -134.73 -48.73 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.435 ' N ' HG13 ' A' ' 4' ' ' VAL . 0.3 OUTLIER -68.53 115.99 8.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.8 -111.34 0.06 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.548 1.155 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -157.15 -61.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.7 mttt -108.1 113.01 25.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -39.45 63.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.7 t0 59.7 98.29 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -82.15 143.37 31.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 13.0 mp0 -92.59 -67.7 0.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.407 ' HA3' " H4'" ' B' ' 496' ' ' ' A' . . . 154.79 162.61 11.34 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 86.46 149.57 14.33 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.2 pm0 -115.3 -35.66 4.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 0.741 . . . . 0.0 110.373 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.2 mtp180 -150.06 106.06 3.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.32 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.36 171.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.27 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -148.13 52.62 1.02 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.5 m 40.53 54.39 2.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.2 mt-30 38.88 51.52 1.84 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.465 HD23 ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -54.13 89.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -53.59 143.55 19.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.076 . . . . 0.0 109.275 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.413 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.8 mmm180 -63.08 -11.38 19.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.76 32.71 5.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.901 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.5 mt-30 -121.12 112.63 18.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -50.6 129.38 22.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 0.0 108.236 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.965 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -97.21 34.44 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.559 ' CE2' ' HG3' ' A' ' 42' ' ' LYS . 11.2 t80 -130.28 -60.45 1.01 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.06 -20.3 16.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 108.273 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.2 23.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.625 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.43 127.07 36.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.305 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.89 126.66 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.85 -41.85 1.39 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.625 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.03 156.0 28.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.462 0.742 . . . . 0.0 109.602 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -89.64 155.93 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.915 -1.143 . . . . 0.0 107.915 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.504 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.56 -35.63 72.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.76 -17.44 61.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.283 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.85 32.68 4.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.4 t -68.56 127.68 93.15 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 108.342 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.481 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.04 -21.75 15.46 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.522 1.801 . . . . 0.0 111.006 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.53 -6.61 54.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.566 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 2.3 mtmt -79.71 153.38 75.65 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 134.21 17.49 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.463 1.77 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.7 ttm-85 -101.31 121.91 42.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.72 177.8 23.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.585 1.178 . . . . 0.0 111.059 -179.934 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 168.7 76.63 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.012 -2.495 . . . . 0.0 111.041 -0.04 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.8 mtt180 -40.72 132.42 2.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -94.67 149.49 19.39 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.471 1.107 . . . . 0.0 111.054 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.91 -170.17 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.567 1.825 . . . . 0.0 110.999 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 77.4 mtt-85 -115.52 94.84 41.42 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.41 0.9 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.513 1.796 . . . . 0.0 110.997 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 5.4 mm-40 49.3 76.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.1 t -126.23 -47.09 1.62 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.386 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 60.36 106.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.573 1.171 . . . . 0.0 109.939 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.471 ' C ' HD23 ' A' ' 55' ' ' LEU . 6.1 tt -118.63 83.49 2.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 C1'-O4'-C4' 117.038 8.265 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.468 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.965 1 O4'-C4'-C3' 91.007 -10.352 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.566 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.912 2 C1'-O4'-C4' 117.219 8.465 . 0.068 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.965 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.031 2 C1'-O4'-C4' 117.313 8.57 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.504 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.934 3 C1'-O4'-C4' 116.779 7.976 . 0.413 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.056 2 O4'-C4'-C3' 91.497 -10.002 . 0.058 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.9 m -133.61 121.78 22.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 110.382 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -146.55 123.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.0 m -70.16 174.24 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -170.22 156.57 5.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.038 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -98.92 169.44 23.06 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.419 1.074 . . . . 0.0 111.001 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.2 tt0 -158.01 75.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 0.75 . . . . 0.0 110.26 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -175.76 176.3 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -162.35 139.1 7.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.27 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -94.54 102.95 14.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.143 . . . . 0.0 109.335 179.9 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 -179.86 -54.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 110.28 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 64.98 135.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.326 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.22 123.78 24.08 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.588 1.18 . . . . 0.0 111.045 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.07 146.99 3.54 Favored Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.914 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.57 128.2 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 0.765 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -147.3 164.14 34.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 179.91 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 15.1 mmm180 -122.46 92.71 3.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -126.22 68.29 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.23 -150.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 0.0 110.047 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.9 pm0 -91.08 31.7 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.531 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -65.47 82.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 -60.79 157.79 14.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.16 -8.2 29.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.283 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.3 24.62 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.46 121.96 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.7 t -54.3 128.63 32.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.326 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.955 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.83 35.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.47 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.2 t80 -131.2 -53.29 1.03 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.42 -18.39 13.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.07 22.27 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.615 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.0 tt0 -87.72 122.76 31.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.71 121.74 28.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.92 -44.0 1.13 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.121 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.615 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.75 156.17 26.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.616 0.833 . . . . 0.0 109.581 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.01 157.64 17.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 107.981 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.59 -34.42 72.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.419 ' HE3' ' N7 ' ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -66.27 -10.85 46.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.072 . . . . 0.0 109.222 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.53 27.29 5.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 40.0 t -68.92 129.5 92.25 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.423 1.077 . . . . 0.0 108.249 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.56 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 0.0 110.975 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.44 ' NZ ' ' N6 ' ' B' ' 494' ' ' ' A' . 4.3 tttt -97.63 -18.39 18.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.483 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -52.21 153.43 4.95 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.3 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 119.07 5.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.479 1.778 . . . . 0.0 110.966 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.66 79.46 8.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.322 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 94.97 176.47 38.0 Favored Glycine 0 CA--C 1.531 1.094 0 O-C-N 124.477 1.111 . . . . 0.0 110.937 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 174.59 51.92 Favored 'Cis proline' 0 C--N 1.361 1.194 0 C-N-CA 120.987 -2.505 . . . . 0.0 111.003 0.038 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 9.3 mmm180 -99.33 102.56 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.22 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 131.03 113.86 1.59 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.135 . . . . 0.0 110.964 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 146.53 32.78 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.411 1.742 . . . . 0.0 110.989 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.62 115.08 54.67 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 132.23 15.31 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.528 1.804 . . . . 0.0 111.019 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -92.2 118.13 30.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.322 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 t -116.11 139.04 50.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -173.75 147.54 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -85.11 -66.01 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 C1'-O4'-C4' 117.152 8.391 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.47 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.018 1 O4'-C4'-C3' 91.073 -10.305 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.483 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.857 2 C1'-O4'-C4' 117.287 8.542 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.955 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.055 2 C1'-O4'-C4' 117.35 8.611 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.497 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.963 3 C1'-O4'-C4' 116.869 8.077 . 0.141 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 92.037 -9.617 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.1 t -146.6 144.06 29.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.377 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.7 p -163.07 152.09 3.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.6 p -129.65 138.53 53.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.1 m -133.22 171.01 14.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 175.12 171.75 39.44 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.455 1.097 . . . . 0.0 110.961 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.2 pm0 -151.61 152.28 32.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 0.783 . . . . 0.0 110.338 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.08 -33.73 11.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 55.32 167.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -128.57 149.91 50.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 109.234 -179.885 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.2 -61.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 17.6 tp60 -52.64 155.49 2.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.544 1.153 . . . . 0.0 110.322 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 139.81 65.96 0.04 OUTLIER Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.464 1.103 . . . . 0.0 111.09 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.31 -146.45 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.046 -0.821 . . . . 0.0 111.046 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 63.02 144.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 0.788 . . . . 0.0 110.357 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -128.33 -51.79 1.29 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 110.338 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.04 148.13 22.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 20' ' ' GLN . 11.4 mtt180 -100.38 77.01 1.9 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.46 1.1 . . . . 0.0 110.253 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.75 96.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' ARG . 4.6 mt-30 38.49 50.95 1.61 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.591 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -89.63 88.6 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.434 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -55.77 145.33 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.451 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.3 OUTLIER -60.94 -13.9 18.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -124.69 35.69 4.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -113.23 179.24 4.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.6 t -117.07 125.88 51.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 108.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.878 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -95.94 33.83 1.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 14.5 t80 -127.99 -57.74 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.7 p -105.69 -19.17 13.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.319 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.6 21.26 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.445 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 13.1 tp10 -80.89 150.72 28.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.411 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -109.71 118.85 37.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.39 -52.61 0.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.56 1.163 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.445 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.3 p-80 -102.46 156.46 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 109.629 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.634 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 3.1 m0 -92.17 159.48 15.63 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.64 -35.24 74.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -67.55 -9.92 47.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -129.0 24.12 5.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.599 1.187 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.3 t -71.25 132.23 86.26 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.313 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 0.73 8.57 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.592 1.838 . . . . 0.0 111.02 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -93.35 -19.88 20.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.503 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 2.3 mtmt -63.54 152.38 85.86 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 170.18 20.96 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.514 1.797 . . . . 0.0 110.975 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.4 129.41 39.83 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -93.38 175.4 36.04 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 -176.0 17.16 Favored 'Cis proline' 0 C--N 1.36 1.154 0 C-N-CA 120.916 -2.535 . . . . 0.0 111.029 -0.091 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.28 125.88 41.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -44.44 102.89 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 -179.92 5.43 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.532 1.806 . . . . 0.0 111.019 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 48.5 ptt85 -177.53 149.99 0.79 Allowed Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 110.258 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.76 30.49 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.436 1.756 . . . . 0.0 110.967 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -100.15 -57.8 2.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m 59.67 97.2 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.377 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.49 168.52 19.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 19.1 tp 66.17 129.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 7.7 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.348 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.429 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 91.583 -9.941 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.61 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.907 1 C1'-O4'-C4' 105.466 -4.594 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 005 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.529 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.885 2 C1'-O4'-C4' 117.15 8.388 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.878 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.995 1 O4'-C4'-C3' 90.943 -10.398 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.634 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.928 2 C1'-O4'-C4' 116.849 8.054 . 0.342 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.013 2 O4'-C4'-C3' 91.064 -10.311 . 0.01 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 20.4 m 60.96 114.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.393 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -154.7 140.27 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.1 m -144.81 151.46 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.411 1.069 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 15.9 p 178.6 170.16 0.83 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.001 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.01 152.97 12.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.502 1.126 . . . . 0.0 111.044 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 178.58 142.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 110.289 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.78 119.95 14.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.237 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -168.03 147.94 4.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.5 t0 176.92 165.44 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 66.46 150.36 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 41.3 tp60 -123.51 -58.53 1.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.23 102.66 0.04 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.45 1.094 . . . . 0.0 111.002 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.08 174.37 36.02 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.63 -67.19 0.73 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 0.776 . . . . 0.0 110.308 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -178.64 133.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 110.273 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.25 156.02 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.2 mmp_? -57.16 144.6 34.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.222 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.431 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.9 m -44.25 94.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 110.025 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 36.68 43.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 110.288 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.604 HD12 ' N3 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -102.24 84.49 2.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.7 t0 -60.08 158.8 10.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.379 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.2 OUTLIER -66.95 -8.09 27.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 110.27 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.98 23.94 4.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.33 117.11 33.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 48.1 t -55.22 131.37 45.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.867 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.93 33.72 2.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.627 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.9 t80 -127.77 -55.0 1.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.571 1.169 . . . . 0.0 110.973 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.32 -23.57 12.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 108.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.18 26.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.17 122.7 42.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 110.27 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.04 131.43 35.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.94 -45.33 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.583 1.177 . . . . 0.0 111.02 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.27 159.04 22.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 0.784 . . . . 0.0 109.646 179.914 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.651 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 4.1 m0 -91.69 161.66 14.81 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.574 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.67 -35.31 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.613 1.196 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.81 46.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.73 21.01 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.9 t -67.49 130.3 93.34 Favored Pre-proline 0 C--N 1.323 -0.552 0 O-C-N 124.536 1.148 . . . . 0.0 108.294 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 0.39 8.96 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.56 1.821 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -95.83 -19.29 19.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.333 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.647 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 5.0 mttt -75.77 153.26 85.14 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.349 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 142.52 27.73 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.564 1.823 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -121.71 88.19 2.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 110.345 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -112.97 176.1 17.22 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.433 1.083 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 157.81 99.37 Favored 'Cis proline' 0 C--N 1.36 1.135 0 C-N-CA 121.065 -2.473 . . . . 0.0 111.01 -0.024 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.3 ttp180 -39.78 109.61 0.12 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 110.281 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -61.88 -174.14 1.71 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.12 . . . . 0.0 111.058 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 67.78 5.9 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.57 1.826 . . . . 0.0 111.04 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.89 146.75 20.94 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.296 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.27 24.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.504 1.792 . . . . 0.0 111.014 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -155.29 125.15 6.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.348 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -143.32 112.92 6.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.415 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 62.4 m -116.77 129.52 56.15 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.437 1.086 . . . . 0.0 110.033 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.77 169.24 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.17 . . . . 0.0 109.242 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.34 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.416 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.893 -9.719 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.627 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.959 1 C1'-O4'-C4' 105.53 -4.522 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 006 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.647 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.948 2 C1'-O4'-C4' 117.292 8.546 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.867 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 O4'-C4'-C3' 91.567 -9.952 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.651 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.943 2 C1'-O4'-C4' 116.871 8.078 . 0.01 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.955 2 O4'-C4'-C3' 91.198 -10.216 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 33.9 m -151.26 134.35 15.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.4 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.9 p -173.56 129.27 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.457 1.098 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.501 HG23 ' O ' ' A' ' 4' ' ' VAL . 31.3 m -140.22 101.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.8 p -132.92 109.16 9.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.974 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 174.28 98.11 0.11 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -152.62 153.41 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 0.0 110.279 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.49 143.13 39.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.5 mt-30 -123.86 74.66 1.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 110.235 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -141.57 133.94 28.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 15.0 ptt180 -162.55 143.39 10.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 177.74 142.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.359 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.05 -63.28 3.19 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.543 1.152 . . . . 0.0 110.937 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.93 87.08 0.06 OUTLIER Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.062 -0.815 . . . . 0.0 111.062 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -162.31 106.87 1.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 110.335 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 62.46 130.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.157 . . . . 0.0 110.347 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -136.66 138.75 41.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -156.62 51.08 0.5 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 47.68 38.83 9.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.021 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.5 tt0 46.4 42.91 11.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.527 HD11 " H2'" ' B' ' 496' ' ' ' A' . 0.3 OUTLIER -44.74 96.38 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER -57.53 133.06 54.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.935 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.82 -11.54 18.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 110.24 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 29.0 p30 -124.62 33.09 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.9 mt-30 -116.13 -174.81 2.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -114.87 145.86 41.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 108.302 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.666 ' HB1' ' N7 ' ' B' ' 496' ' ' ' A' . . . -113.52 41.25 2.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.486 ' CE2' " H1'" ' B' ' 494' ' ' ' A' . 2.6 t80 -142.68 -55.94 0.43 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.965 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.5 p -100.58 -24.11 14.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 108.323 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.23 25.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.349 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 38.1 tt0 -84.6 166.47 17.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.451 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -126.08 120.86 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.54 -37.86 1.93 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.579 1.175 . . . . 0.0 110.949 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.436 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.9 p-80 -115.96 156.92 25.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 0.748 . . . . 0.0 109.615 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -94.76 165.36 12.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.575 1.172 . . . . 0.0 107.947 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.753 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -56.43 -43.25 79.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.44 -13.41 39.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.79 22.0 10.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 44.0 t -72.1 119.27 73.63 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 108.334 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.41 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.5 Cg_endo -74.88 -0.27 9.71 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.89 -19.52 20.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.575 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 18.9 mttt -63.97 112.15 6.84 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.02 -51.71 0.11 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.562 1.822 . . . . 0.0 110.929 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 8.3 tpp180 175.61 153.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.295 -179.921 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 124.13 175.85 14.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.398 1.061 . . . . 0.0 110.995 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -50.95 0.17 OUTLIER 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 120.981 -2.508 . . . . 0.0 111.023 0.006 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.0 94.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.316 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 96.06 157.08 31.58 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.529 1.143 . . . . 0.0 111.019 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.84 3.76 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.926 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.07 138.62 0.04 OUTLIER Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 110.333 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 176.66 9.59 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.525 1.802 . . . . 0.0 111.019 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -81.05 130.5 35.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.245 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 15.5 m -49.19 107.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 20.0 m -159.42 130.31 5.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.457 1.098 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.43 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 109.239 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.155 . . . . 0.0 109.246 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 C1'-O4'-C4' 114.813 5.792 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.486 " H1'" ' CE2' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.964 0 C3'-C2'-O2' 102.791 -3.624 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.575 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.019 3 C1'-O4'-C4' 114.992 5.991 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.666 ' N7 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 C1'-O4'-C4' 116.897 8.108 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.753 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.919 3 C1'-O4'-C4' 117.153 8.392 . 0.459 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.98 2 O4'-C4'-C3' 91.825 -9.768 . 0.033 1g . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.452 ' O ' HG13 ' A' ' 3' ' ' VAL . 9.8 t -160.84 144.68 13.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.438 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.561 HG23 ' O ' ' A' ' 3' ' ' VAL . 33.7 m -155.56 75.96 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.5 ' O ' HG13 ' A' ' 4' ' ' VAL . 11.2 p -44.28 111.12 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -101.51 147.94 25.79 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.48 1.113 . . . . 0.0 109.977 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.43 148.99 19.26 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -171.39 115.02 0.39 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.321 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.02 159.61 44.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 36.4 mt-30 -103.05 159.71 15.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.566 1.166 . . . . 0.0 110.288 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -90.71 166.21 13.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 27.7 mtp180 -61.14 163.95 5.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.335 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.9 tt0 -161.64 150.91 16.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.363 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.93 -99.41 0.77 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.483 1.114 . . . . 0.0 111.027 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -38.04 137.92 0.74 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -176.03 -60.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 110.258 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.4 ptt180 -177.86 171.23 1.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 110.333 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -39.1 155.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 110.309 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -111.07 47.15 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.586 1.179 . . . . 0.0 110.274 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 58.14 -85.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.574 1.171 . . . . 0.0 109.977 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.1 mt-30 -160.93 30.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.35 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.452 ' CD1' " H2'" ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -43.21 97.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.938 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -70.69 158.42 36.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -67.56 -7.23 24.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.41 24.07 5.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.1 OUTLIER -111.37 121.88 46.38 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -56.72 128.81 38.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 108.238 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.593 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.96 34.42 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 19.6 t80 -128.58 -54.15 1.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.967 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.7 p -106.52 -22.16 12.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 108.318 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.38 25.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.403 1.065 . . . . 0.0 109.33 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.509 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.1 mt-10 -96.5 120.13 36.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 9.7 tttt -79.57 128.87 33.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 0.0 109.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.32 -48.43 0.92 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.389 1.056 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.427 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.1 p-80 -113.44 157.59 21.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 0.722 . . . . 0.0 109.539 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.36 158.16 17.26 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.442 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.91 -33.64 72.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.55 -9.94 47.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.38 23.57 5.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.427 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.7 t -67.09 132.25 93.66 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 108.276 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 0.72 8.57 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 111.045 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tttp -94.77 -20.18 19.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.565 1.166 . . . . 0.0 109.229 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.491 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -60.25 110.89 3.24 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.87 4.73 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 49.41 88.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.278 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.13 47.92 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.557 1.16 . . . . 0.0 110.969 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 150.82 95.99 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.995 -2.502 . . . . 0.0 110.96 0.02 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -146.68 128.52 15.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.328 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 82.33 120.13 0.6 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.96 169.7 22.04 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.53 1.805 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.59 120.51 75.95 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 175.76 10.82 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.535 1.808 . . . . 0.0 110.953 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 57.92 89.76 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.3 m -156.03 138.89 15.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 37.8 m -109.03 122.61 47.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.965 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 9.0 tp -147.46 147.31 30.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.357 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 -179.895 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.928 1 C1'-O4'-C4' 114.884 5.871 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.604 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.905 1 C1'-O4'-C4' 105.756 -4.271 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 008 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.556 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 C1'-O4'-C4' 117.182 8.425 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.593 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.903 2 C1'-O4'-C4' 117.116 8.351 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.442 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.95 3 C1'-O4'-C4' 116.877 8.086 . 0.0 OUTLIER '7D dist 7a' 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.321 -10.128 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.412 HG23 ' O ' ' A' ' 2' ' ' THR . 5.3 t -106.15 113.86 27.64 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 0.0 110.406 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.2 p -142.9 132.47 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.353 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.4 m -133.59 125.31 49.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 69.9 p -130.5 121.98 26.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.965 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 164.53 136.06 1.93 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -149.82 131.75 15.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 0.785 . . . . 0.0 110.333 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.6 123.8 22.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.327 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -67.47 168.04 11.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.353 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -178.1 152.36 0.72 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.21 95.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.34 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -176.53 131.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -143.85 164.68 27.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.582 1.176 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.06 77.68 0.05 OUTLIER Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -169.79 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 0.761 . . . . 0.0 110.291 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.4 mtt-85 52.64 77.04 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.115 . . . . 0.0 110.236 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 174.53 97.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -111.56 75.05 0.9 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -47.85 97.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.05 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.1 tp60 38.72 33.55 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.549 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -62.79 83.45 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.934 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.472 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -50.66 153.22 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.452 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.4 mmt180 -67.95 -7.69 30.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.87 21.96 5.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.472 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -109.95 118.58 36.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -53.05 136.4 35.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.476 1.11 . . . . 0.0 108.217 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.957 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -103.39 33.32 3.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.478 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 31.9 t80 -130.53 -61.32 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.7 p -100.39 -18.71 16.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.515 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.59 20.63 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -83.79 123.62 30.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.7 114.68 23.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.407 1.067 . . . . 0.0 109.264 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.28 -49.96 0.6 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.478 1.111 . . . . 0.0 110.946 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.592 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.9 p-80 -107.66 155.08 20.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 0.746 . . . . 0.0 109.552 -179.906 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -87.36 165.37 15.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 107.996 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.729 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.79 -38.86 79.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -69.7 -7.65 41.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -124.34 19.18 8.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.548 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.3 t -71.17 120.64 80.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.249 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 0.09 9.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.471 1.774 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.0 -20.29 22.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.498 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.1 OUTLIER -104.02 153.57 38.77 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 -62.37 0.03 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.491 1.785 . . . . 0.0 110.966 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.8 mtt180 179.96 169.2 1.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.237 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 143.58 -178.42 21.72 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.515 1.134 . . . . 0.0 111.016 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -66.57 0.03 OUTLIER 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 121.014 -2.494 . . . . 0.0 110.998 0.007 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 53.6 mtt180 45.55 89.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -171.0 -166.92 30.59 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.416 1.073 . . . . 0.0 111.056 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 161.16 39.09 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.457 1.767 . . . . 0.0 110.991 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -131.89 148.98 72.06 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 110.261 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 88.56 1.23 Allowed 'Trans proline' 0 C--N 1.361 1.184 0 O-C-N 124.484 1.781 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -147.19 -58.13 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 0.0 110.35 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.86 128.76 37.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.462 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.572 ' O ' HD22 ' A' ' 55' ' ' LEU . 45.2 t -105.08 138.22 41.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 110.01 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.572 HD22 ' O ' ' A' ' 54' ' ' SER . 2.8 mm? -127.88 171.11 12.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.433 HD13 ' HA ' ' A' ' 56' ' ' LEU . 4.0 mm? . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.417 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -2.027 2 C1'-O4'-C4' 117.205 8.45 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.478 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 O4'-C4'-C3' 91.061 -10.313 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.516 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.907 2 C1'-O4'-C4' 117.214 8.459 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.957 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 O4'-C4'-C3' 91.75 -9.821 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.729 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.9 3 C1'-O4'-C4' 116.914 8.127 . 0.252 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 93.949 -8.251 . 0.56 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.6 m -155.09 155.32 33.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.37 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.5 p -122.43 122.45 66.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.1 p -153.45 127.22 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -179.14 163.78 1.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.886 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 146.55 114.89 0.87 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.449 1.093 . . . . 0.0 111.01 -179.916 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -174.46 122.48 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 0.812 . . . . 0.0 110.278 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -131.9 97.98 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -139.58 89.66 2.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -160.43 152.95 20.81 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.411 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -152.76 164.7 37.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -110.65 156.78 20.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.115 . . . . 0.0 110.348 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.55 112.65 3.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.122 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 129.83 120.88 2.28 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -72.46 -58.53 3.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 0.791 . . . . 0.0 110.328 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mtm180 59.1 110.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.01 87.4 2.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.286 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.5 mtm180 173.85 79.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER 40.23 48.52 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 38.68 53.95 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.088 . . . . 0.0 110.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.578 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.3 OUTLIER -47.71 95.27 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.942 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.454 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -62.76 138.96 58.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.461 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -62.8 -12.37 23.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.408 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.5 OUTLIER -119.54 28.19 8.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.4 mt-30 -118.57 117.28 28.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.274 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 42.4 t -58.98 132.29 53.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 108.3 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.875 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -96.97 26.35 4.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 0.0 109.26 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.601 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 18.6 t80 -127.14 -53.89 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.587 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.1 p -110.25 -14.22 14.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.364 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.587 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 94.04 -27.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.402 1.064 . . . . 0.0 109.271 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.548 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.7 mm-40 -42.99 127.3 4.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 110.33 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -92.05 135.53 33.89 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.442 1.089 . . . . 0.0 109.386 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.47 -47.68 1.0 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.123 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.527 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.5 p-80 -111.02 155.75 22.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.627 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m0 -87.65 157.56 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 107.974 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.405 ' HB1' " H1'" ' B' ' 495' ' ' ' C' . . . -58.23 -33.98 69.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.11 -19.05 65.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -119.47 23.08 11.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.527 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -64.39 125.03 87.58 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 108.312 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 13.0 tttt -99.34 -18.57 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.53 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 10.2 pttt -108.91 153.65 42.31 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -162.48 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.45 1.763 . . . . 0.0 111.035 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 89.05 1.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -173.16 -178.31 43.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 111.018 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -52.36 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.14 0 C-N-CA 120.979 -2.509 . . . . 0.0 111.063 -0.122 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.87 154.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 110.261 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 125.72 157.22 9.54 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.133 . . . . 0.0 111.064 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 149.68 36.74 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.548 1.815 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.4 91.85 0.06 OUTLIER Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 154.03 42.13 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.453 1.765 . . . . 0.0 111.004 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 48.0 tt0 64.3 122.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.301 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 71.1 p -108.58 68.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.367 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 t -166.67 116.0 0.9 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.027 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -156.95 -63.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.028 1 C1'-O4'-C4' 115.028 6.031 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.601 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.96 1 C1'-O4'-C4' 105.788 -4.235 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 010 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.616 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 C1'-O4'-C4' 117.316 8.574 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.875 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 91.439 -10.043 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.461 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 93.429 -8.622 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 1 O4'-C4'-C3' 90.623 -10.627 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.484 HG23 ' O ' ' A' ' 2' ' ' THR . 10.1 t -97.59 110.27 22.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.438 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.8 p -159.1 150.62 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.8 p -111.12 128.26 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.9 p -113.48 122.83 48.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 106.96 164.17 22.21 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 pp0? -118.62 145.2 45.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 0.769 . . . . 0.0 110.319 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.7 tptt -108.4 -62.87 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.107 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -113.93 143.51 44.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.334 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -122.5 153.91 38.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.431 1.082 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.92 90.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.444 1.09 . . . . 0.0 110.257 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -176.85 158.45 1.62 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.284 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -165.59 -91.48 0.08 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.508 1.13 . . . . 0.0 110.98 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.73 60.47 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -108.96 90.16 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.293 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.444 ' NH2' " O3'" ' B' ' 494' ' ' ' A' . 4.9 ptm85 -152.01 141.14 21.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 7.9 ttt180 -110.04 160.65 16.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.483 ' CG ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -104.71 51.26 0.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 110.335 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -39.24 108.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.964 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 38.03 57.12 1.6 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.295 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.457 ' CB ' ' HB2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -90.89 79.64 5.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.7 OUTLIER -53.37 156.29 2.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmm180 -68.58 -6.72 27.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 110.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -129.9 20.71 5.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -109.83 116.57 31.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.247 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 48.2 t -49.73 145.96 4.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.131 . . . . 0.0 108.272 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.593 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -112.93 32.69 5.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 109.369 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.462 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 16.7 t80 -133.01 -56.57 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 -179.89 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.584 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -96.97 -30.34 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.156 . . . . 0.0 108.283 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.584 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 93.82 29.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.38 1.05 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.5 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -108.39 127.96 54.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.273 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.449 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -86.25 137.81 32.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.74 -21.82 4.67 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.6 p-80 -140.56 157.85 44.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 0.791 . . . . 0.0 109.648 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.5 m0 -92.65 159.92 15.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 108.022 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.729 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.84 -35.56 73.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -63.16 -13.45 37.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.335 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -131.44 33.37 4.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.2 t -71.03 126.8 92.09 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 108.293 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.519 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 17.9 Cg_endo -75.18 -20.18 16.76 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.481 1.78 . . . . 0.0 110.948 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.37 -9.02 58.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.353 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.408 ' NZ ' ' O2 ' ' B' ' 495' ' ' ' C' . 42.5 mtpt -77.9 114.33 40.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -36.78 2.41 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.444 1.76 . . . . 0.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 6.3 mtm180 62.91 135.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 92.9 176.06 41.1 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 127.88 15.26 Favored 'Cis proline' 0 C--N 1.36 1.145 0 C-N-CA 121.102 -2.457 . . . . 0.0 111.05 -0.085 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.38 130.83 41.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -49.12 159.33 0.93 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.536 1.148 . . . . 0.0 110.987 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 97.79 1.11 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.499 1.789 . . . . 0.0 111.051 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.94 140.53 0.05 OUTLIER Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 119.36 5.63 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.499 1.789 . . . . 0.0 111.045 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.08 -61.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.7 t -123.58 127.95 49.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.513 1.133 . . . . 0.0 110.367 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 95.1 p -104.58 131.31 52.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.975 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.3 tp -95.14 136.41 35.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.544 1.152 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.402 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 C1'-O4'-C4' 117.248 8.498 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.462 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 O4'-C4'-C3' 91.321 -10.128 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.623 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.923 2 C1'-O4'-C4' 117.236 8.485 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.623 ' C8 ' " H4'" ' B' ' 495' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.502 -2.079 2 C1'-O4'-C4' 117.03 8.255 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.729 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.945 3 C1'-O4'-C4' 117.129 8.365 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.948 3 O4'-C4'-C3' 93.528 -8.552 . 0.18 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m -133.65 121.74 22.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -146.51 123.4 3.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 29.9 m -70.1 174.29 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.7 p -170.27 156.56 5.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -98.91 169.44 23.07 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.469 1.106 . . . . 0.0 110.942 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.3 tt0 -158.03 75.43 0.75 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 0.768 . . . . 0.0 110.278 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -175.73 176.26 1.9 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 0.0 109.32 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -162.33 139.15 7.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.13 . . . . 0.0 110.336 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -94.56 102.93 14.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 -179.88 -54.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.232 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 64.97 135.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.603 1.189 . . . . 0.0 110.289 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.17 123.76 24.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.588 1.18 . . . . 0.0 111.034 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -46.99 147.0 3.44 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 128.17 34.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -147.28 164.12 34.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 15.1 mmm180 -122.45 92.64 3.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.33 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -126.09 68.26 1.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.33 -150.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.976 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.8 pm0 -91.0 31.78 1.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.534 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -65.61 82.97 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 0.0 109.225 -179.923 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 -60.9 157.81 14.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.21 -8.16 29.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.29 24.73 5.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.48 121.87 45.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 110.27 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.5 t -54.24 128.62 31.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 108.326 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.956 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.84 35.88 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.472 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.2 t80 -131.17 -53.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.38 -18.48 13.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.03 22.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.612 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.9 tt0 -87.75 122.82 31.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.58 121.7 28.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 109.382 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.9 -44.0 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.555 1.16 . . . . 0.0 111.0 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.612 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.73 156.11 26.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 0.734 . . . . 0.0 109.591 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -89.93 157.63 17.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 108.052 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.65 -34.38 72.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.418 ' HE3' ' N7 ' ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -66.22 -10.87 46.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.49 27.26 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -68.87 129.47 92.32 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 108.285 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 0.7 8.61 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.463 1.77 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.44 ' NZ ' ' N6 ' ' B' ' 494' ' ' ' A' . 4.3 tttt -97.71 -18.34 18.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.484 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -52.27 153.44 5.04 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.336 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 119.15 5.53 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.51 1.795 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.75 79.49 8.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 94.94 176.39 38.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 174.54 52.2 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.948 0.092 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 9.4 mmm180 -99.36 102.49 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 131.12 113.93 1.59 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.936 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 146.52 32.64 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.433 1.754 . . . . 0.0 111.02 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.63 115.13 54.97 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.268 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.22 15.17 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.519 1.799 . . . . 0.0 110.986 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -92.27 118.16 30.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.249 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 t -116.06 138.99 50.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 110.437 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -173.69 147.62 1.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.009 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -85.13 -65.9 0.96 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 C1'-O4'-C4' 117.188 8.431 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.472 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.991 1 O4'-C4'-C3' 91.015 -10.347 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.484 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.003 2 C1'-O4'-C4' 117.203 8.448 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.956 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.329 8.588 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.497 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.89 3 C1'-O4'-C4' 116.915 8.127 . 0.141 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.888 2 O4'-C4'-C3' 92.053 -9.605 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.8 p -126.16 159.08 33.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.393 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.1 p -147.69 126.09 3.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.345 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.434 HG13 ' N ' ' A' ' 5' ' ' SER . 8.0 p -134.74 -48.83 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.434 ' N ' HG13 ' A' ' 4' ' ' VAL . 0.3 OUTLIER -68.5 115.98 8.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.088 . . . . 0.0 109.986 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.84 -111.27 0.06 OUTLIER Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -157.21 -61.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.282 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.7 mttt -108.06 113.01 25.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.05 -39.38 63.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.334 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.7 t0 59.64 98.3 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -82.2 143.37 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.359 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 13.0 mp0 -92.61 -67.7 0.84 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.407 ' HA3' " H4'" ' B' ' 496' ' ' ' A' . . . 154.84 162.64 11.36 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 86.45 149.61 14.4 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.1 pm0 -115.36 -35.58 4.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 110.342 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.2 mtp180 -149.95 106.09 3.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.064 . . . . 0.0 110.348 179.923 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.29 171.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 110.305 -179.92 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -148.14 52.71 1.02 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 110.25 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.5 m 40.5 54.3 2.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.985 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.2 mt-30 38.98 51.42 1.88 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.464 HD23 ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -54.21 90.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -53.65 143.57 19.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.42 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.8 mmm180 -63.06 -11.3 18.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.573 1.171 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.83 32.53 5.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.5 mt-30 -120.98 112.58 18.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 110.334 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -50.56 129.36 22.22 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.965 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -97.25 34.54 1.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.559 ' CE2' ' HG3' ' A' ' 42' ' ' LYS . 11.3 t80 -130.31 -60.44 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.955 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.525 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.01 -20.4 16.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 108.261 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.15 23.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.627 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.48 127.18 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 126.67 35.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.82 -41.75 1.4 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.589 1.18 . . . . 0.0 110.998 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.627 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.05 155.9 28.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 0.777 . . . . 0.0 109.625 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m0 -89.51 155.88 19.0 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.058 -1.09 . . . . 0.0 108.058 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.507 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.62 -35.58 72.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.225 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.72 -17.53 60.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.597 1.185 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.77 32.79 4.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.53 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.7 t -68.68 127.77 93.09 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.48 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.96 -21.86 15.51 Favored 'Trans proline' 0 C--N 1.361 1.223 0 O-C-N 124.474 1.776 . . . . 0.0 111.055 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -6.66 54.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.57 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 2.4 mtmt -79.64 153.38 75.83 Favored Pre-proline 0 C--N 1.326 -0.435 0 O-C-N 124.439 1.087 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 134.15 17.5 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.025 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.7 ttm-85 -101.34 121.95 42.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.74 177.92 23.01 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.461 1.101 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 168.69 76.67 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.028 -2.489 . . . . 0.0 111.006 -0.014 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.8 mtt180 -40.74 132.49 2.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.259 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -94.68 149.49 19.39 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.514 1.134 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -170.17 0.75 Allowed 'Trans proline' 0 C--N 1.361 1.213 0 O-C-N 124.47 1.774 . . . . 0.0 110.958 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 77.4 mtt-85 -115.52 94.81 41.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 110.341 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 -40.49 0.92 Allowed 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.479 1.779 . . . . 0.0 110.968 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 5.4 mm-40 49.32 76.78 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.335 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.1 t -126.25 -47.04 1.62 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.399 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 60.35 106.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.471 ' C ' HD23 ' A' ' 55' ' ' LEU . 6.1 tt -118.64 83.5 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 109.374 179.931 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.924 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 C1'-O4'-C4' 117.005 8.228 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.469 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.882 1 O4'-C4'-C3' 91.028 -10.337 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.57 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.989 2 C1'-O4'-C4' 117.214 8.46 . 0.068 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.965 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 C1'-O4'-C4' 117.332 8.591 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.507 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.976 3 C1'-O4'-C4' 116.794 7.993 . 0.413 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.553 -9.962 . 0.058 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 3' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 83.0 m 65.06 -74.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.429 ' N ' ' O ' ' A' ' 1' ' ' ALA . 60.6 t 63.92 93.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.2 m -95.71 125.43 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 57.2 p -172.06 155.57 3.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 110.031 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -153.08 -154.64 6.8 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.57 1.169 . . . . 0.0 111.018 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -173.53 140.39 0.8 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 0.0 110.304 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.13 136.83 33.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.7 mp0 -99.8 135.14 41.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.27 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 64.21 170.98 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.2 ptt180 -126.04 55.3 1.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.294 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 73.93 -57.7 0.61 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.14 -98.88 2.47 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 149.55 169.15 15.63 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -57.7 -56.87 16.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 71.38 -60.31 0.52 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.81 -56.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.448 ' O ' ' N ' ' A' ' 20' ' ' GLN . 13.7 mtt180 40.26 70.15 0.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.26 96.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ARG . 4.3 tt0 38.82 53.85 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.334 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.57 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -88.93 92.6 9.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.332 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.6 OUTLIER -64.84 148.19 51.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.327 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.8 OUTLIER -67.11 -7.79 25.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 10.7 p-10 -127.92 25.99 5.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -112.42 119.74 39.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.331 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -55.77 129.04 37.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 108.331 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.835 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.93 35.45 2.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 494' ' ' ' A' . 17.0 t80 -129.23 -51.56 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.7 p -109.75 -22.05 12.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 108.297 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.04 26.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.546 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -97.47 120.07 37.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.386 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 129.24 34.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.78 -47.48 0.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.451 1.094 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 12.3 p-80 -113.73 155.76 25.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 0.73 . . . . 0.0 109.64 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.5 m0 -88.32 159.67 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.954 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.506 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -60.07 -33.85 72.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -9.48 47.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.6 21.43 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.37 131.82 91.66 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.583 1.177 . . . . 0.0 108.327 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 0.47 8.89 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.503 1.791 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -96.67 -19.32 19.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.571 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 6.5 mttt -64.14 112.22 7.09 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 59.81 5.27 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.483 1.78 . . . . 0.0 110.949 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.1 mtt85 -145.53 137.49 25.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.153 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 107.47 -178.4 21.76 Favored Glycine 0 CA--C 1.529 0.907 0 O-C-N 124.443 1.089 . . . . 0.0 111.038 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.07 16.76 Favored 'Cis proline' 0 C--N 1.36 1.141 0 C-N-CA 120.989 -2.505 . . . . 0.0 111.054 -0.057 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.81 85.49 0.08 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.125 . . . . 0.0 110.342 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -156.27 97.31 0.16 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 156.95 42.81 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.498 1.789 . . . . 0.0 110.941 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -146.19 148.76 36.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 107.47 2.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.501 1.79 . . . . 0.0 111.001 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.6 tt0 -66.5 146.61 54.34 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.8 p -121.7 165.31 15.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 70.6 p -144.83 -58.68 0.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.031 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 56' ' ' LEU . 0.8 OUTLIER -115.87 -38.87 3.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 0.0 109.327 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' LEU . 4.5 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.989 2 O4'-C4'-C3' 91.15 -10.25 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.627 ' C8 ' " O5'" ' B' ' 494' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.421 -2.639 1 C1'-O4'-C4' 105.11 -4.989 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 014 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.571 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.788 2 C1'-O4'-C4' 116.943 8.158 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.835 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 2 C1'-O4'-C4' 117.213 8.458 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.506 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 117.167 8.407 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.987 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 20.4 m 60.96 115.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.363 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -154.79 140.23 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.3 m -144.77 151.47 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.1 p 178.6 170.16 0.83 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.001 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.01 153.02 12.31 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.51 1.131 . . . . 0.0 111.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 178.61 142.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 -179.908 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.82 119.9 14.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -168.02 147.95 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 110.257 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 t0 176.96 165.44 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.914 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 66.47 150.33 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 41.3 tp60 -123.43 -58.56 1.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.24 102.67 0.04 OUTLIER Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.474 1.109 . . . . 0.0 110.97 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.11 174.37 36.05 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.64 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 110.365 179.9 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -178.68 133.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.267 179.916 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.25 155.96 9.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.2 mmp_? -57.13 144.64 34.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.9 m -44.33 94.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 0.0 110.039 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 36.71 43.14 0.25 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 110.288 -179.975 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.603 HD12 ' N3 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -102.35 84.49 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.6 t0 -60.08 158.76 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.354 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.2 OUTLIER -66.88 -8.18 27.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 110.244 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.97 23.94 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.38 117.18 33.41 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.45 1.093 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.418 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 47.6 t -55.31 131.32 45.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.868 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.84 33.67 2.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.625 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.7 t80 -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 111.003 179.916 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.19 -23.59 12.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.23 26.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.524 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.2 122.79 42.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.14 131.49 35.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.248 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.96 -45.39 1.11 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.23 159.06 22.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.76 . . . . 0.0 109.563 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.651 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 4.1 m0 -91.7 161.65 14.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.574 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.68 -35.3 74.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.82 46.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.79 21.12 6.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.0 t -67.56 130.25 93.27 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.594 1.183 . . . . 0.0 108.264 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 0.36 8.97 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.508 1.793 . . . . 0.0 111.021 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -95.81 -19.25 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.372 1.045 . . . . 0.0 109.31 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.648 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 4.9 mttt -75.89 153.3 84.91 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 142.5 27.96 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.487 1.783 . . . . 0.0 110.974 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -121.77 88.19 2.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 110.29 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -112.97 176.14 17.26 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 157.86 99.29 Favored 'Cis proline' 0 C--N 1.361 1.221 0 C-N-CA 120.938 -2.526 . . . . 0.0 110.98 0.018 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.3 ttp180 -39.7 109.62 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -61.95 -174.13 1.75 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.933 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 67.78 5.88 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.371 1.721 . . . . 0.0 110.961 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.92 146.74 20.89 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 110.28 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.03 139.24 23.97 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.512 1.796 . . . . 0.0 110.982 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -155.33 125.15 6.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.304 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -143.3 112.92 6.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.422 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 61.7 m -116.73 129.62 56.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.79 169.25 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.416 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.889 2 O4'-C4'-C3' 91.893 -9.719 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.625 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.959 1 C1'-O4'-C4' 105.516 -4.538 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 015 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.648 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 C1'-O4'-C4' 117.235 8.483 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.868 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.023 2 O4'-C4'-C3' 91.544 -9.969 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.651 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 116.888 8.098 . 0.01 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 O4'-C4'-C3' 91.158 -10.245 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.8 t -124.26 141.38 52.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 110.421 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 85.2 t -115.45 -61.09 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 63.6 t 64.01 123.54 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 109.26 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.5 p -168.46 154.02 6.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 148.72 61.47 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -48.18 152.2 0.88 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.567 0.804 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.79 124.69 5.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.56 138.14 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -169.42 133.67 1.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 109.3 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpp_? -110.13 144.16 39.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -84.93 167.7 15.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.56 1.163 . . . . 0.0 110.269 -179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -152.95 162.63 30.16 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.495 1.122 . . . . 0.0 111.047 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -164.97 -132.76 1.4 Allowed Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.26 167.14 14.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 0.735 . . . . 0.0 110.295 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -137.51 154.73 49.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 66.03 58.51 0.74 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.526 1.142 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 179.95 60.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.4 m 46.64 43.31 12.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.003 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 49.83 45.93 24.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.549 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -52.97 98.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.485 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -57.21 138.8 54.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 0.0 109.394 179.882 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 -66.11 -8.92 26.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.364 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -132.02 26.24 4.59 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.449 1.093 . . . . 0.0 109.213 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.485 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 13.1 tt0 -111.25 120.77 43.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.432 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.4 t -54.23 132.65 43.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 108.277 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.941 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -101.68 32.57 3.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.629 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 27.0 t80 -127.19 -58.29 1.28 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 111.017 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.6 p -102.01 -22.21 14.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 108.342 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.59 26.53 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.513 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 45.1 mt-10 -95.75 120.16 35.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 29.8 tttt -78.78 126.68 31.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.13 -50.94 0.79 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.483 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.9 p-80 -110.54 156.61 20.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 0.748 . . . . 0.0 109.573 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m0 -90.12 162.68 15.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 108.027 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.558 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.49 -35.69 74.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.43 ' O ' ' NH1' ' A' ' 44' ' ' ARG . 0.3 OUTLIER -68.28 -9.14 45.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.426 ' OD1' ' NH1' ' A' ' 44' ' ' ARG . 0.6 OUTLIER -127.59 22.09 6.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.383 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.483 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -70.43 127.54 92.0 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 108.349 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 0.31 9.04 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.491 1.785 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.69 13.05 22.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.406 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.0 OUTLIER -129.08 153.5 80.34 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 108.89 2.82 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.495 1.787 . . . . 0.0 110.945 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.43 ' NH1' ' O ' ' A' ' 37' ' ' LYS . 13.2 tpt180 -63.08 119.38 9.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -64.42 -179.69 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.548 1.155 . . . . 0.0 111.053 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 164.72 87.69 Favored 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.016 -2.494 . . . . 0.0 110.999 0.076 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.2 mtt180 -92.81 143.15 26.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 110.288 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -59.11 -161.37 0.06 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.559 1.162 . . . . 0.0 111.013 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 109.56 2.95 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.49 1.784 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 mtm-85 -137.99 106.21 8.1 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 115.35 4.26 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.484 1.781 . . . . 0.0 111.06 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -149.02 136.84 20.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 110.314 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 31.2 m -73.74 133.97 43.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.457 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 67.9 148.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.012 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.55 111.99 23.59 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 179.92 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.619 1.199 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.44 " H3'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.907 3 C1'-O4'-C4' 116.936 8.151 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.629 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.935 1 C1'-O4'-C4' 105.805 -4.216 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 016 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.498 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 O4'-C4'-C3' 93.995 -8.218 . 0.0 OUTLIER '7D dist 4a' 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.941 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 C1'-O4'-C4' 117.334 8.594 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.558 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.02 3 C1'-O4'-C4' 116.28 7.422 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.881 2 C1'-O4'-C4' 117.014 8.237 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 37.4 m 61.36 146.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.443 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.9 p -158.29 141.61 6.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.27 167.66 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.0 p -145.78 159.5 43.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -89.11 175.56 43.16 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.481 1.113 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -160.16 143.26 13.69 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.526 0.78 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.14 172.43 13.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.22 141.4 39.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.0 p-10 -130.6 154.12 48.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.8 150.2 21.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -60.61 2.23 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 47.04 -169.73 0.05 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.544 1.152 . . . . 0.0 110.98 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 143.14 84.53 0.07 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.014 -0.835 . . . . 0.0 111.014 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -99.6 123.04 43.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.761 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.7 tpm_? -70.48 118.57 13.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.44 1.087 . . . . 0.0 110.3 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 59.53 112.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -118.18 81.39 1.67 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.315 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER 38.28 -151.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.002 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 22' ' ' ASP . 26.2 mt-30 -90.65 36.17 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.565 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -63.07 83.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.936 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.444 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 1.9 t0 -62.79 160.65 14.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 -67.1 -8.76 33.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.435 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 1.3 m-20 -127.83 23.81 6.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -115.51 119.37 35.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.404 ' HB2' ' O ' ' A' ' 31' ' ' GLU . 30.0 t -55.31 143.38 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 0.0 108.257 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.701 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -104.96 20.04 19.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.239 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.569 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 20.9 t80 -125.82 -52.35 1.56 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 110.967 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.576 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.6 p -109.44 -16.58 13.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.31 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 93.58 -29.42 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.55 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 5.8 mm-40 -37.04 128.72 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.435 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -94.6 133.89 37.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.99 -46.6 1.05 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.526 1.141 . . . . 0.0 111.045 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.9 p-80 -110.3 158.32 18.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 0.776 . . . . 0.0 109.58 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.576 ' CZ3' " H2'" ' B' ' 497' ' ' ' G' . 5.0 m0 -92.33 167.36 12.05 Favored 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.801 ' HB1' " H1'" ' B' ' 495' ' ' ' C' . . . -58.34 -40.23 81.59 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.291 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 mttp -69.55 -7.46 38.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -125.33 19.79 8.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.57 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.3 t -71.31 117.66 58.85 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 108.342 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.501 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.93 -6.94 18.73 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.556 1.819 . . . . 0.0 111.028 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.6 tttp -78.58 -15.7 58.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 34.3 mttt -54.54 108.57 1.18 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -179.46 4.98 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.563 1.822 . . . . 0.0 111.051 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -84.77 118.46 24.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 110.295 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -77.2 -178.25 47.17 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 179.05 31.99 Favored 'Cis proline' 0 C--N 1.359 1.095 0 C-N-CA 121.047 -2.48 . . . . 0.0 111.04 -0.06 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -170.56 156.81 5.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.557 1.16 . . . . 0.0 110.358 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.44 72.01 1.13 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.547 1.154 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 101.72 1.5 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.523 1.802 . . . . 0.0 111.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -54.64 135.76 63.75 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -55.35 0.08 OUTLIER 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.503 1.791 . . . . 0.0 111.035 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER 58.47 161.96 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.5 m 61.79 154.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.4 m 62.07 82.0 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.587 1.179 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -115.6 118.47 33.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.9 mm? . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.98 3 C1'-O4'-C4' 116.305 7.45 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.569 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.956 1 C5'-C4'-O4' 103.26 -4.243 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 017 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.801 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 C1'-O4'-C4' 116.52 7.689 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.701 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 O4'-C4'-C3' 91.447 -10.038 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.696 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 C1'-O4'-C4' 117.23 8.478 . 0.029 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.038 2 O4'-C4'-C3' 91.787 -9.795 . 0.1 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.488 HG22 ' O ' ' A' ' 2' ' ' THR . 4.2 m 57.16 71.58 0.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.498 ' O ' HG22 ' A' ' 3' ' ' VAL . 7.5 p -107.52 54.21 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.163 . . . . 0.0 109.357 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -121.03 155.73 24.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.3 t -142.19 162.4 35.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.989 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -147.11 -160.73 8.99 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.507 1.129 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.5 tp-100 -151.61 145.86 25.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 0.748 . . . . 0.0 110.257 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.16 122.16 37.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.61 146.56 38.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -80.83 153.0 27.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 mtt180 -109.25 121.81 45.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.265 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.38 159.05 24.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.344 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -115.87 150.58 18.61 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.444 1.09 . . . . 0.0 111.044 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -172.27 113.28 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -168.46 -59.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 0.78 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -138.84 174.06 10.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? -54.2 -179.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.292 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -141.27 49.25 1.64 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 0.0 110.307 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 46.65 47.72 14.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 44.49 43.97 6.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.355 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.53 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -46.89 95.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.967 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.1 OUTLIER -59.55 134.33 56.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.431 1.082 . . . . 0.0 109.286 -179.931 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.408 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -60.29 -14.14 16.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 -179.939 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.62 32.01 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.8 mt-30 -119.7 177.55 4.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.093 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -109.26 132.03 54.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.136 . . . . 0.0 108.235 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.955 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.05 34.7 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.454 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.8 t80 -131.73 -62.73 0.85 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -93.04 -27.17 17.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.61 26.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.472 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 7.7 tm-20 -88.47 171.16 10.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.412 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 0.2 OUTLIER -126.12 121.08 31.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.595 1.185 . . . . 0.0 109.296 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.21 -51.29 0.83 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.56 1.163 . . . . 0.0 111.064 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.477 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 14.1 p-80 -104.7 157.47 17.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.453 0.737 . . . . 0.0 109.555 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.493 ' CZ3' " H2'" ' B' ' 497' ' ' ' G' . 4.6 m0 -95.62 158.71 15.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.537 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.4 -35.39 71.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -13.02 24.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -134.44 35.89 3.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.4 t -73.89 132.07 80.73 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.586 1.179 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 0.97 8.27 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.513 1.796 . . . . 0.0 111.022 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.42 ' HE2' ' C6 ' ' B' ' 494' ' ' ' A' . 19.2 tttp -97.49 -19.36 18.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.454 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.7 OUTLIER -39.66 100.0 0.21 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 156.26 42.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 0.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -96.8 85.97 3.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 58.96 175.99 0.73 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 143.43 77.76 Favored 'Cis proline' 0 C--N 1.36 1.167 0 C-N-CA 120.995 -2.502 . . . . 0.0 111.02 -0.003 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 75.25 139.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.332 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 179.54 -145.33 6.51 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.458 1.099 . . . . 0.0 110.934 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 85.05 1.56 Allowed 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.539 1.81 . . . . 0.0 110.986 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 19.8 mmt85 60.64 87.08 0.14 Allowed Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 110.199 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -58.59 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.501 1.79 . . . . 0.0 110.967 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 61.79 68.22 0.71 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 0.0 110.256 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.522 ' O ' HG22 ' A' ' 53' ' ' THR . 1.8 m -157.01 77.29 0.88 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.156 . . . . 0.0 110.413 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 65.6 m -154.53 119.99 5.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.1 mp -112.15 67.84 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.9 tt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.986 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.455 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.505 -1.851 2 C1'-O4'-C4' 116.968 8.187 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.455 ' C8 ' " H2'" ' B' ' 493' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.994 -10.361 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.548 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.13 8.367 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.955 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.034 2 C1'-O4'-C4' 117.457 8.73 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.537 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.881 3 C1'-O4'-C4' 117.046 8.274 . 0.417 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.439 7.599 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.3 t -162.34 137.62 7.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 0.0 110.446 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 14.3 p -170.14 136.46 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.405 HG13 ' O ' ' A' ' 4' ' ' VAL . 8.7 p -136.55 120.88 24.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 89.9 p -103.77 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.973 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.64 -173.19 6.64 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 0.0 110.907 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 62.4 mt-30 -151.87 165.43 34.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.516 0.774 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.89 144.54 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.396 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.57 170.1 10.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.257 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 p30 177.57 167.8 0.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.26 164.76 12.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 65.31 96.26 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 0.0 110.285 179.908 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -179.38 95.12 0.1 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 0.0 110.98 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.77 -106.0 0.19 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 62.22 171.14 0.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 0.725 . . . . 0.0 110.371 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 ttm180 64.47 125.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.421 1.076 . . . . 0.0 110.314 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.36 168.56 9.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.461 ' HG2' HD12 ' A' ' 21' ' ' LEU . 5.0 mtm180 -97.08 62.45 1.82 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.342 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -41.43 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 110.047 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 18' ' ' ARG . 7.1 mt-30 38.57 43.66 0.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.461 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -68.34 94.64 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER -57.07 140.52 48.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.444 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.6 mmm180 -66.88 -8.07 26.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -126.72 26.03 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.4 mt-30 -108.52 -177.65 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.438 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.5 t -117.15 124.96 50.45 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.497 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.949 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -92.18 33.24 1.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 11.9 t80 -129.43 -63.04 0.95 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 111.065 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.532 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -97.76 -21.64 16.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 108.345 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.532 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.99 22.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.376 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' OE2' ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -82.96 149.83 26.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.5 ttpt -109.24 116.03 31.13 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.82 -50.0 0.76 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.578 1.174 . . . . 0.0 110.976 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.451 ' ND1' ' OE2' ' A' ' 31' ' ' GLU . 7.7 p-80 -106.2 156.89 18.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.43 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 2.9 m0 -92.7 155.23 17.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 108.05 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.464 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.21 -32.8 70.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -12.36 36.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.83 32.29 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.431 ' HB2' ' HA ' ' A' ' 36' ' ' ALA . 40.2 t -72.06 132.56 84.44 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 108.281 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 0.98 8.22 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.0 tttp -94.45 -19.81 20.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.495 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 2.8 mtmt -64.34 117.34 36.15 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 128.3 11.35 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.422 ' NH1' ' HB2' ' A' ' 44' ' ' ARG . 3.4 ttm105 -90.29 94.52 9.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 110.295 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 59.65 176.71 1.13 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.037 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 171.33 68.58 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 120.976 -2.51 . . . . 0.0 110.967 -0.037 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.91 163.14 0.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -140.49 69.99 0.45 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.44 1.088 . . . . 0.0 110.987 179.93 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 158.54 42.14 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.479 1.778 . . . . 0.0 111.07 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 55.03 95.14 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.329 -179.925 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -50.64 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.526 1.803 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.41 ' O ' ' C ' ' A' ' 53' ' ' THR . 18.3 tm0? -171.78 -59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.41 ' C ' ' O ' ' A' ' 52' ' ' GLN . 54.5 p 37.55 -155.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.0 t 60.96 144.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.054 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.422 ' HA ' HD22 ' A' ' 55' ' ' LEU . 1.6 tm? 73.66 -69.77 0.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . 0.412 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 93.372 -8.663 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.597 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.505 -1.85 1 C5'-C4'-O4' 102.386 -4.867 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 019 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.495 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.988 3 C1'-O4'-C4' 116.173 7.304 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.949 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.922 2 O4'-C4'-C3' 91.479 -10.015 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.464 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.031 2 C1'-O4'-C4' 116.901 8.112 . 0.029 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 O4'-C4'-C3' 91.357 -10.102 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.525 HG23 ' O ' ' A' ' 2' ' ' THR . 7.0 t -173.06 64.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.385 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.2 p -66.4 158.36 5.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 109.312 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -133.97 174.32 13.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -152.11 135.95 16.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.008 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -177.22 126.67 1.12 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -168.76 166.79 11.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 0.784 . . . . 0.0 110.301 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -139.17 90.6 2.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -126.27 112.61 15.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -95.99 165.68 12.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 24.9 mtp180 -91.29 166.7 12.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -133.59 147.48 51.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.101 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -129.38 171.95 19.95 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.522 1.138 . . . . 0.0 111.02 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.76 -79.75 0.88 Allowed Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.941 -0.864 . . . . 0.0 110.941 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 58.78 156.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 0.74 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.0 tpp180 -134.83 -57.75 0.82 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.552 1.158 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.4 mtp180 -110.86 141.98 43.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.08 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.424 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.1 OUTLIER -91.96 68.79 5.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER 37.84 -148.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.946 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 22' ' ' ASP . 4.1 mm-40 -94.7 43.13 1.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.571 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.1 OUTLIER -39.5 98.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -77.09 150.53 35.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.92 -10.75 31.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.256 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.95 26.54 7.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -114.76 117.66 31.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.905 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.406 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 33.8 t -56.32 135.04 53.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 108.286 179.93 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.762 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.63 20.81 14.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.638 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.6 t80 -121.51 -53.03 2.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -109.22 -14.95 14.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 93.48 -27.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.545 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 12.2 mm-40 -42.42 129.18 3.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 110.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.06 136.02 35.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.249 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.86 -45.39 1.14 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 111.034 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.44 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.9 p-80 -112.27 155.91 23.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.473 0.749 . . . . 0.0 109.556 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -87.82 156.74 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 107.987 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.557 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.58 -37.96 76.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.1 mttt -64.48 -12.52 44.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.89 21.45 8.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.44 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -65.37 128.93 94.22 Favored Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.535 1.147 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 0.36 8.98 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.491 1.785 . . . . 0.0 110.968 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.3 -18.46 18.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 1.3 mttt -57.34 153.06 28.89 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.418 1.074 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 104.64 1.93 Allowed 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.502 1.79 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.48 115.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 61.6 176.26 2.12 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 173.07 59.74 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.941 -2.525 . . . . 0.0 111.031 -0.078 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.33 128.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.256 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -38.22 157.98 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.538 1.149 . . . . 0.0 111.058 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 157.33 42.76 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.514 1.797 . . . . 0.0 110.931 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -157.32 96.7 2.04 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 110.341 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 146.38 32.39 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.46 1.768 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -165.91 142.38 5.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.339 -179.918 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.482 HG23 ' O ' ' A' ' 53' ' ' THR . 8.8 t -66.82 111.66 3.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.441 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 94.7 p -147.36 121.24 9.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.926 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.47 -64.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 -179.963 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.941 2 C1'-O4'-C4' 116.045 7.161 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 494' ' ' ' A' . . . . . 0.638 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.955 1 C5'-C4'-O4' 103.451 -4.107 OUTLIER-EPSILON 0.0 OUTLIER delta 0.0 . . . . . . . . . . 4 4 . 1 . 020 nuclear build full ' B' B ' 495' ' ' ' C' . . . . . 0.616 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 C1'-O4'-C4' 117.161 8.401 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 496' ' ' ' A' . . . . . 0.762 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.29 8.544 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 497' ' ' ' G' . . . . . 0.557 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.923 3 C1'-O4'-C4' 116.795 7.995 . 0.116 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 C1'-O4'-C4' 115.638 6.709 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 64.1 m-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -66.17 -8.6 25.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -130.22 28.03 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 12.2 tt0 -117.76 124.55 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.6 t -59.59 130.88 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 108.304 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.78 34.43 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.7 t80 -129.38 -58.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 111.007 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -101.16 -22.34 14.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 108.269 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.16 25.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.319 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.538 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 16.7 mm-40 -97.73 129.16 44.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -87.76 131.86 34.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.43 -42.01 1.42 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 110.965 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.455 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 17.2 p-80 -119.3 158.36 26.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.604 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -91.8 160.92 15.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 107.983 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.95 -36.91 75.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.357 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 44.6 mttp -66.01 -11.1 45.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -126.8 24.53 6.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.5 t -71.02 131.39 87.27 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 108.277 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 110.959 -179.976 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.429 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.255 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.8 mmm180 -63.28 -11.93 25.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.25 -179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.23 31.07 6.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.429 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 4.5 mt-30 -115.79 178.32 4.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.36 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.7 t -109.64 133.81 52.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 108.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.01 34.59 2.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 21.7 t80 -129.76 -57.62 1.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.99 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.555 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.9 p -102.19 -19.49 15.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.517 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.03 24.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.555 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -78.58 -177.56 5.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -139.99 119.58 13.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.4 -43.43 1.3 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.117 . . . . 0.0 111.041 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.538 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.6 p-80 -109.1 155.8 20.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -92.0 163.61 13.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.007 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.1 -43.0 81.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.268 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -66.41 -13.22 60.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.7 8.09 14.87 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.538 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.7 t -60.82 129.56 90.13 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.075 . . . . 0.0 108.306 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.46 1.768 . . . . 0.0 111.033 -179.982 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 mmm180 -63.08 -11.38 19.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.76 32.71 5.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.901 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -121.12 112.63 18.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -50.6 129.38 22.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 0.0 108.236 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.21 34.44 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.326 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.2 t80 -130.28 -60.45 1.01 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.06 -20.3 16.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 108.273 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.2 23.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.625 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.43 127.07 36.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.305 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.89 126.66 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.85 -41.85 1.39 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.625 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.03 156.0 28.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.462 0.742 . . . . 0.0 109.602 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -89.64 155.93 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.915 -1.143 . . . . 0.0 107.915 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.56 -35.63 72.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.76 -17.44 61.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.283 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.85 32.68 4.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.531 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.4 t -68.56 127.68 93.15 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 108.342 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.481 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.139 0 O-C-N 124.522 1.801 . . . . 0.0 111.006 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.16 -8.2 29.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.283 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.3 24.62 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.46 121.96 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.7 t -54.3 128.63 32.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.326 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.83 35.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.2 t80 -131.2 -53.29 1.03 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.42 -18.39 13.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.07 22.27 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.615 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.0 tt0 -87.72 122.76 31.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.71 121.74 28.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.92 -44.0 1.13 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.121 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.615 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.75 156.17 26.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.616 0.833 . . . . 0.0 109.581 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.01 157.64 17.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 107.981 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.59 -34.42 72.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.27 -10.85 46.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.072 . . . . 0.0 109.222 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.53 27.29 5.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 40.0 t -68.92 129.5 92.25 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.423 1.077 . . . . 0.0 108.249 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 0.0 110.975 179.97 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -60.94 -13.9 18.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -124.69 35.69 4.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -113.23 179.24 4.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.6 t -117.07 125.88 51.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 108.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.94 33.83 1.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.43 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 14.5 t80 -127.99 -57.74 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.7 p -105.69 -19.17 13.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.319 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.6 21.26 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.445 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 13.1 tp10 -80.89 150.72 28.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.411 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -109.71 118.85 37.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.39 -52.61 0.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.56 1.163 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.445 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.3 p-80 -102.46 156.46 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 109.629 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -92.17 159.48 15.63 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.64 -35.24 74.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -67.55 -9.92 47.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -129.0 24.12 5.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.599 1.187 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.3 t -71.25 132.23 86.26 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.313 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.133 0 O-C-N 124.592 1.838 . . . . 0.0 111.02 -179.992 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.7 t0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.379 -0.6 . . . . 0.0 109.379 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.95 -8.09 27.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 110.27 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.98 23.94 4.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.33 117.11 33.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 48.1 t -55.22 131.37 45.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.93 33.72 2.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.419 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 25.9 t80 -127.77 -55.0 1.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.571 1.169 . . . . 0.0 110.973 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.32 -23.57 12.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 108.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.18 26.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.17 122.7 42.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 110.27 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.04 131.43 35.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.94 -45.33 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.583 1.177 . . . . 0.0 111.02 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.27 159.04 22.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 0.784 . . . . 0.0 109.646 179.914 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -91.69 161.66 14.81 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.67 -35.31 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.613 1.196 . . . . 0.0 109.287 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.81 46.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.73 21.01 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.9 t -67.49 130.3 93.34 Favored Pre-proline 0 C--N 1.323 -0.552 0 O-C-N 124.536 1.148 . . . . 0.0 108.294 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.168 0 O-C-N 124.56 1.821 . . . . 0.0 111.023 179.993 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.471 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.82 -11.54 18.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 110.24 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 29.0 p30 -124.62 33.09 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.9 mt-30 -116.13 -174.81 2.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -114.87 145.86 41.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 108.302 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -113.52 41.25 2.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.6 t80 -142.68 -55.94 0.43 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.965 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.5 p -100.58 -24.11 14.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 108.323 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.23 25.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.349 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 38.1 tt0 -84.6 166.47 17.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.451 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -126.08 120.86 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.54 -37.86 1.93 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.579 1.175 . . . . 0.0 110.949 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.436 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.9 p-80 -115.96 156.92 25.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 0.748 . . . . 0.0 109.615 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -94.76 165.36 12.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.575 1.172 . . . . 0.0 107.947 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.43 -43.25 79.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.44 -13.41 39.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.79 22.0 10.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 44.0 t -72.1 119.27 73.63 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 108.334 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.41 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.156 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -67.56 -7.23 24.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.41 24.07 5.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.1 OUTLIER -111.37 121.88 46.38 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -56.72 128.81 38.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 108.238 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.96 34.42 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.417 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 19.6 t80 -128.58 -54.15 1.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.967 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.7 p -106.52 -22.16 12.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 108.318 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.38 25.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.403 1.065 . . . . 0.0 109.33 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.509 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.1 mt-10 -96.5 120.13 36.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 9.7 tttt -79.57 128.87 33.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 0.0 109.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.32 -48.43 0.92 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.389 1.056 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.427 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.1 p-80 -113.44 157.59 21.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 0.722 . . . . 0.0 109.539 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.36 158.16 17.26 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.91 -33.64 72.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.55 -9.94 47.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.38 23.57 5.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.427 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.7 t -67.09 132.25 93.66 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 108.276 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 111.045 -179.993 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.472 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.4 mmt180 -67.95 -7.69 30.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.87 21.96 5.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.472 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -109.95 118.58 36.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -53.05 136.4 35.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.476 1.11 . . . . 0.0 108.217 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.39 33.32 3.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 31.9 t80 -130.53 -61.32 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.7 p -100.39 -18.71 16.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.515 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.59 20.63 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -83.79 123.62 30.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.7 114.68 23.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.407 1.067 . . . . 0.0 109.264 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.28 -49.96 0.6 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.478 1.111 . . . . 0.0 110.946 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.592 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.9 p-80 -107.66 155.08 20.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 0.746 . . . . 0.0 109.552 -179.906 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -87.36 165.37 15.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 107.996 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.79 -38.86 79.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -69.7 -7.65 41.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -124.34 19.18 8.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.548 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.3 t -71.17 120.64 80.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.249 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.15 0 O-C-N 124.471 1.774 . . . . 0.0 111.014 179.995 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.308 -0.627 . . . . 0.0 109.308 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -12.37 23.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.408 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.5 OUTLIER -119.54 28.19 8.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.4 mt-30 -118.57 117.28 28.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.274 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 42.4 t -58.98 132.29 53.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 108.3 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.97 26.35 4.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 0.0 109.26 -179.941 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 18.6 t80 -127.14 -53.89 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.587 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.1 p -110.25 -14.22 14.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.364 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.587 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 94.04 -27.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.402 1.064 . . . . 0.0 109.271 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.548 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.7 mm-40 -42.99 127.3 4.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 110.33 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -92.05 135.53 33.89 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.442 1.089 . . . . 0.0 109.386 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.47 -47.68 1.0 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.123 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.527 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.5 p-80 -111.02 155.75 22.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.627 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m0 -87.65 157.56 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 107.974 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.23 -33.98 69.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.11 -19.05 65.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -119.47 23.08 11.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.527 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -64.39 125.03 87.58 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 108.312 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 0.0 111.007 179.994 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmm180 -68.58 -6.72 27.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 110.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -129.9 20.71 5.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -109.83 116.57 31.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.247 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 48.2 t -49.73 145.96 4.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.131 . . . . 0.0 108.272 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -112.93 32.69 5.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 109.369 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 16.7 t80 -133.01 -56.57 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 -179.89 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.584 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -96.97 -30.34 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.156 . . . . 0.0 108.283 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.584 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 93.82 29.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.38 1.05 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.5 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -108.39 127.96 54.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.273 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.449 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -86.25 137.81 32.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.74 -21.82 4.67 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.6 p-80 -140.56 157.85 44.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 0.791 . . . . 0.0 109.648 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.5 m0 -92.65 159.92 15.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 108.022 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.84 -35.56 73.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.26 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -63.16 -13.45 37.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.335 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -131.44 33.37 4.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.2 t -71.03 126.8 92.09 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 108.293 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.519 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 17.9 Cg_endo . . . . . 0 C--N 1.36 1.142 0 O-C-N 124.481 1.78 . . . . 0.0 110.948 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.21 -8.16 29.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.29 24.73 5.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.48 121.87 45.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 110.27 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.5 t -54.24 128.62 31.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 108.326 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.84 35.88 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.2 t80 -131.17 -53.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 111.001 179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.38 -18.48 13.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.03 22.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.612 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.9 tt0 -87.75 122.82 31.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.58 121.7 28.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 109.382 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.9 -44.0 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.555 1.16 . . . . 0.0 111.0 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.612 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.73 156.11 26.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 0.734 . . . . 0.0 109.591 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -89.93 157.63 17.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 108.052 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.65 -34.38 72.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.956 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.22 -10.87 46.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.49 27.26 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -68.87 129.47 92.32 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 108.285 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.175 0 O-C-N 124.463 1.77 . . . . 0.0 111.045 179.964 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.8 mmm180 -63.06 -11.3 18.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.573 1.171 . . . . 0.0 110.304 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.83 32.53 5.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -120.98 112.58 18.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -50.56 129.36 22.22 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.25 34.54 1.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.3 t80 -130.31 -60.44 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.955 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.525 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.01 -20.4 16.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 108.261 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.15 23.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.627 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.48 127.18 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 126.67 35.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.82 -41.75 1.4 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.589 1.18 . . . . 0.0 110.998 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.627 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.05 155.9 28.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 0.777 . . . . 0.0 109.625 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m0 -89.51 155.88 19.0 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.058 -1.09 . . . . 0.0 108.058 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.62 -35.58 72.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.225 -179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.72 -17.53 60.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.597 1.185 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.77 32.79 4.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.53 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.7 t -68.68 127.77 93.09 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.48 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.223 0 O-C-N 124.474 1.776 . . . . 0.0 111.055 179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.415 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -7.79 25.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 10.7 p-10 -127.92 25.99 5.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -112.42 119.74 39.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.331 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -55.77 129.04 37.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 108.331 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 35.45 2.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.0 t80 -129.23 -51.56 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.968 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.7 p -109.75 -22.05 12.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 108.297 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.04 26.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.546 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -97.47 120.07 37.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.386 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 129.24 34.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.78 -47.48 0.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.451 1.094 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 12.3 p-80 -113.73 155.76 25.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 0.73 . . . . 0.0 109.64 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.5 m0 -88.32 159.67 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.954 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.07 -33.85 72.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -9.48 47.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.6 21.43 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.37 131.82 91.66 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.583 1.177 . . . . 0.0 108.327 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.14 0 O-C-N 124.503 1.791 . . . . 0.0 110.976 -179.964 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.6 t0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.88 -8.18 27.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 110.244 -179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.97 23.94 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.38 117.18 33.41 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.45 1.093 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.418 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 47.6 t -55.31 131.32 45.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.84 33.67 2.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.949 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.418 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 25.7 t80 -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 111.003 179.916 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.19 -23.59 12.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.23 26.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.524 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.2 122.79 42.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.14 131.49 35.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.248 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.96 -45.39 1.11 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.23 159.06 22.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.76 . . . . 0.0 109.563 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -91.7 161.65 14.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.68 -35.3 74.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.82 46.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.79 21.12 6.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.0 t -67.56 130.25 93.27 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.594 1.183 . . . . 0.0 108.264 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.175 0 O-C-N 124.508 1.793 . . . . 0.0 111.021 179.985 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.485 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.394 -0.595 . . . . 0.0 109.394 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 -66.11 -8.92 26.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.364 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -132.02 26.24 4.59 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.449 1.093 . . . . 0.0 109.213 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.485 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -111.25 120.77 43.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.432 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.4 t -54.23 132.65 43.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 108.277 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 32.57 3.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.432 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 27.0 t80 -127.19 -58.29 1.28 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 111.017 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.6 p -102.01 -22.21 14.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 108.342 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.59 26.53 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.513 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 45.1 mt-10 -95.75 120.16 35.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 29.8 tttt -78.78 126.68 31.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.13 -50.94 0.79 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.483 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.9 p-80 -110.54 156.61 20.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 0.748 . . . . 0.0 109.573 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m0 -90.12 162.68 15.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 108.027 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.49 -35.69 74.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -179.918 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -68.28 -9.14 45.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.59 22.09 6.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.383 179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.483 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -70.43 127.54 92.0 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 108.349 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.158 0 O-C-N 124.491 1.785 . . . . 0.0 111.004 -179.988 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.411 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.9 t0 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.269 -0.641 . . . . 0.0 109.269 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 -67.1 -8.76 33.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.435 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 1.3 m-20 -127.83 23.81 6.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.411 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -115.51 119.37 35.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.404 ' HB2' ' O ' ' A' ' 31' ' ' GLU . 30.0 t -55.31 143.38 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 0.0 108.257 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.96 20.04 19.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.239 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.9 t80 -125.82 -52.35 1.56 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 110.967 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.576 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.6 p -109.44 -16.58 13.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.31 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 93.58 -29.42 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.55 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 5.8 mm-40 -37.04 128.72 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.435 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -94.6 133.89 37.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.99 -46.6 1.05 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.526 1.141 . . . . 0.0 111.045 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.9 p-80 -110.3 158.32 18.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 0.776 . . . . 0.0 109.58 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.0 m0 -92.33 167.36 12.05 Favored 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.34 -40.23 81.59 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.291 179.998 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 mttp -69.55 -7.46 38.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -125.33 19.79 8.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.57 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.3 t -71.31 117.66 58.85 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 108.342 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.501 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.155 0 O-C-N 124.556 1.819 . . . . 0.0 111.028 179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -60.29 -14.14 16.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 -179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.62 32.01 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.8 mt-30 -119.7 177.55 4.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.093 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -109.26 132.03 54.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.136 . . . . 0.0 108.235 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.05 34.7 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.945 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.8 t80 -131.73 -62.73 0.85 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 111.038 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -93.04 -27.17 17.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.61 26.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.472 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 7.7 tm-20 -88.47 171.16 10.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.412 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 0.2 OUTLIER -126.12 121.08 31.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.595 1.185 . . . . 0.0 109.296 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.21 -51.29 0.83 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.56 1.163 . . . . 0.0 111.064 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.477 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 14.1 p-80 -104.7 157.47 17.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.453 0.737 . . . . 0.0 109.555 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -95.62 158.71 15.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.4 -35.39 71.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -13.02 24.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -134.44 35.89 3.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.4 t -73.89 132.07 80.73 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.586 1.179 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo . . . . . 0 C--N 1.361 1.202 0 O-C-N 124.513 1.796 . . . . 0.0 111.022 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.6 mmm180 -66.88 -8.07 26.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.967 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -126.72 26.03 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.4 mt-30 -108.52 -177.65 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.438 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.5 t -117.15 124.96 50.45 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.497 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -92.18 33.24 1.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.438 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 11.9 t80 -129.43 -63.04 0.95 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 111.065 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.532 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -97.76 -21.64 16.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 108.345 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.532 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.99 22.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.376 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' OE2' ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -82.96 149.83 26.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.5 ttpt -109.24 116.03 31.13 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.82 -50.0 0.76 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.578 1.174 . . . . 0.0 110.976 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.451 ' ND1' ' OE2' ' A' ' 31' ' ' GLU . 7.7 p-80 -106.2 156.89 18.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -92.7 155.23 17.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 108.05 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.431 ' HA ' ' HB2' ' A' ' 39' ' ' CYS . . . -59.21 -32.8 70.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -12.36 36.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.83 32.29 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.431 ' HB2' ' HA ' ' A' ' 36' ' ' ALA . 40.2 t -72.06 132.56 84.44 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 108.281 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.159 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 -179.974 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.92 -10.75 31.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.256 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.95 26.54 7.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -114.76 117.66 31.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.905 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.406 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 33.8 t -56.32 135.04 53.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 108.286 179.93 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.63 20.81 14.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 25.6 t80 -121.51 -53.03 2.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -109.22 -14.95 14.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 93.48 -27.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.545 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 12.2 mm-40 -42.42 129.18 3.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 110.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.06 136.02 35.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.249 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.86 -45.39 1.14 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 111.034 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.44 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.9 p-80 -112.27 155.91 23.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.473 0.749 . . . . 0.0 109.556 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -87.82 156.74 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 107.987 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.58 -37.96 76.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.1 mttt -64.48 -12.52 44.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.89 21.45 8.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.44 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -65.37 128.93 94.22 Favored Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.535 1.147 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.359 1.096 0 O-C-N 124.491 1.785 . . . . 0.0 110.968 -179.994 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.9 t -147.51 127.84 13.94 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.51 1.131 . . . . 0.0 110.416 179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 2.3 m -123.87 91.23 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -169.95 121.46 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 109.294 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.0 p -175.13 162.03 2.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 109.971 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.01 121.67 3.28 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.498 1.124 . . . . 0.0 111.029 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -154.23 96.03 1.89 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.521 0.777 . . . . 0.0 110.246 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -160.55 145.94 14.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 0.0 109.253 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.8 mt-30 -132.63 103.11 5.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 110.295 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.6 p30 -158.08 135.21 10.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 109.285 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -156.35 144.43 19.65 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.546 1.154 . . . . 0.0 110.303 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 mt-30 -123.76 164.6 18.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 88.31 132.74 4.16 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.525 1.14 . . . . 0.0 111.014 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -72.86 151.65 46.23 Favored Glycine 0 CA--C 1.53 1.006 0 N-CA-C 111.01 -0.836 . . . . 0.0 111.01 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -177.81 126.37 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.472 0.748 . . . . 0.0 110.287 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -67.23 -63.49 1.05 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 110.324 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -179.93 51.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 0.0 110.298 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -179.88 54.74 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.36 -150.43 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 110.01 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.0 mm-40 -91.02 30.9 1.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.486 1.116 . . . . 0.0 110.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.593 HD12 " H2'" ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -57.06 88.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 0.0 109.287 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 64.1 m-20 -65.61 158.56 26.9 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 109.303 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.6 tpt180 -66.17 -8.6 25.12 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.287 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.7 t70 -130.22 28.03 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 109.266 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 12.2 tt0 -117.76 124.55 48.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.286 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.6 t -59.59 130.88 48.99 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.494 1.121 . . . . 0.0 108.304 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.78 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.78 34.43 2.27 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 109.308 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 17.7 t80 -129.38 -58.04 1.13 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.557 1.161 . . . . 0.0 111.007 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -101.16 -22.34 14.71 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.449 1.093 . . . . 0.0 108.269 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.16 25.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.319 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.538 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 16.7 mm-40 -97.73 129.16 44.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.334 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.6 tttp -87.76 131.86 34.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.327 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.43 -42.01 1.42 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.475 1.11 . . . . 0.0 110.965 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.455 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 17.2 p-80 -119.3 158.36 26.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 0.745 . . . . 0.0 109.604 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -91.8 160.92 15.08 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 107.983 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.544 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.95 -36.91 75.59 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 0.0 109.357 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 44.6 mttp -66.01 -11.1 45.57 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -126.8 24.53 6.5 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 109.295 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.455 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.5 t -71.02 131.39 87.27 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.461 1.101 . . . . 0.0 108.277 -179.934 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.6 8.71 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.491 1.785 . . . . 0.0 110.959 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.4 tttt -110.33 13.64 22.87 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.513 1.133 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.476 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -76.76 153.44 83.21 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.461 1.101 . . . . 0.0 109.312 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 166.05 29.94 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.544 1.813 . . . . 0.0 111.006 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -157.87 129.98 7.05 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.498 1.124 . . . . 0.0 110.302 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 128.4 -178.38 17.19 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.518 1.136 . . . . 0.0 111.021 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 135.38 40.26 Favored 'Cis proline' 0 C--N 1.359 1.131 0 C-N-CA 120.972 -2.512 . . . . 0.0 110.983 -0.062 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -51.92 113.8 1.11 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 0.0 110.337 179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 159.97 77.14 0.02 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.494 1.121 . . . . 0.0 110.975 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 84.42 1.67 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.483 1.78 . . . . 0.0 110.976 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 11.1 mtt85 -144.7 86.53 7.89 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 0.0 110.283 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.11 -52.63 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.543 1.812 . . . . 0.0 110.983 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.06 106.48 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.445 1.091 . . . . 0.0 110.32 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 38.6 p -79.99 90.06 5.36 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.43 1.081 . . . . 0.0 110.405 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -79.81 168.39 19.35 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.501 1.125 . . . . 0.0 110.033 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -127.1 110.66 13.15 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.111 . . . . 0.0 109.317 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.2 pp . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 0.0 109.329 -179.981 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 C1'-O4'-C4' 116.09 7.211 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.61 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.984 1 C1'-O4'-C4' 105.766 -4.26 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 001 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.614 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.902 2 C1'-O4'-C4' 117.022 8.247 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.78 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 C1'-O4'-C4' 117.009 8.232 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.544 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 3 C1'-O4'-C4' 117.153 8.393 . 0.285 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.003 2 O4'-C4'-C3' 91.749 -9.822 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.5 t -132.09 124.83 29.97 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.591 1.182 . . . . 0.0 110.359 -179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 67.2 t -130.91 149.49 33.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.514 1.134 . . . . 0.0 109.324 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 67.8 t -105.81 137.53 35.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.336 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.7 t -155.96 146.5 21.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.473 1.108 . . . . 0.0 110.011 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 129.18 98.3 0.88 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.541 1.151 . . . . 0.0 110.926 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -153.36 -58.08 0.13 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.549 0.794 . . . . 0.0 110.293 179.937 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -72.07 149.56 44.74 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.297 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -132.14 158.85 40.59 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.487 1.117 . . . . 0.0 110.297 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 28.6 t0 -146.38 135.74 22.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.155 . . . . 0.0 109.305 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -141.3 106.71 5.04 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 110.267 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.1 mt-30 -104.46 138.43 40.86 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 110.301 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.77 131.88 2.16 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.494 1.121 . . . . 0.0 111.022 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -114.72 176.35 16.75 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.999 -0.84 . . . . 0.0 110.999 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -108.37 74.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 0.775 . . . . 0.0 110.301 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -171.79 154.19 3.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.53 1.144 . . . . 0.0 110.266 -179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 179.44 119.53 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.295 179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 69.2 mtt180 -118.85 76.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 110.299 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 41.96 41.22 1.85 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.621 1.201 . . . . 0.0 110.009 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 42.71 53.86 4.73 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.493 1.121 . . . . 0.0 110.255 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -65.47 100.33 0.49 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.318 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -59.48 133.45 56.11 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.513 1.133 . . . . 0.0 109.306 -179.934 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 3.8 mmm180 -63.28 -11.93 25.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.474 1.109 . . . . 0.0 110.25 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -120.23 31.07 6.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.491 1.119 . . . . 0.0 109.267 -179.907 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.429 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 4.5 mt-30 -115.79 178.32 4.35 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 110.36 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.7 t -109.64 133.81 52.69 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.501 1.126 . . . . 0.0 108.315 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.569 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -103.01 34.59 2.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.54 1.15 . . . . 0.0 109.321 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.62 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 21.7 t80 -129.76 -57.62 1.11 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.99 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.555 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.9 p -102.19 -19.49 15.07 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.116 . . . . 0.0 108.341 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CE ' ' N1 ' ' B' ' 496' ' ' ' A' . 0.1 OUTLIER 89.03 24.08 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.545 1.153 . . . . 0.0 109.307 179.991 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.555 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -78.58 -177.56 5.4 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.521 1.138 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -139.99 119.58 13.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.334 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.4 -43.43 1.3 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.486 1.117 . . . . 0.0 111.041 -179.902 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.538 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.6 p-80 -109.1 155.8 20.55 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.53 0.782 . . . . 0.0 109.595 -179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -92.0 163.61 13.93 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 108.007 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.611 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -57.1 -43.0 81.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.092 . . . . 0.0 109.268 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.2 mttt -66.41 -13.22 60.4 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.518 1.136 . . . . 0.0 109.344 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -115.7 8.09 14.87 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 109.267 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.538 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.7 t -60.82 129.56 90.13 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.421 1.075 . . . . 0.0 108.306 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 0.45 8.92 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.46 1.768 . . . . 0.0 111.033 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -101.32 -17.48 16.52 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.557 1.161 . . . . 0.0 109.252 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.529 ' HB3' ' CZ ' ' A' ' 28' ' ' TYR . 0.0 OUTLIER -116.36 153.35 48.73 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 0.0 109.341 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.431 ' O ' ' CD ' ' A' ' 42' ' ' LYS . 18.1 Cg_endo -74.99 171.7 17.8 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.46 1.769 . . . . 0.0 110.997 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -72.92 97.69 2.33 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.44 1.087 . . . . 0.0 110.294 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -109.27 176.03 19.39 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.527 1.142 . . . . 0.0 110.952 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 167.6 79.96 Favored 'Cis proline' 0 C--N 1.361 1.193 0 C-N-CA 121.004 -2.498 . . . . 0.0 110.96 0.061 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -110.34 138.46 46.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 0.0 110.317 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 38.37 91.28 0.01 OUTLIER Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.566 1.166 . . . . 0.0 111.026 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -174.0 1.78 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.559 1.821 . . . . 0.0 111.047 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -99.84 108.8 53.31 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.102 . . . . 0.0 110.368 179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.93 -59.16 0.04 OUTLIER 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.485 1.781 . . . . 0.0 110.933 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 27.7 mt-30 65.37 88.25 0.11 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.154 . . . . 0.0 110.303 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.5 t -58.99 -22.07 59.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 0.0 110.425 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.5 m -151.11 154.36 36.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.55 1.156 . . . . 0.0 110.036 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -84.87 153.01 23.17 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.153 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.9 pp . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 109.237 -179.986 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 93.084 -8.868 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.62 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.958 1 C1'-O4'-C4' 105.833 -4.186 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 002 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.543 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 C1'-O4'-C4' 117.239 8.488 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.569 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.876 2 C1'-O4'-C4' 117.246 8.495 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.611 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.939 3 C1'-O4'-C4' 116.828 8.032 . 0.092 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.928 2 O4'-C4'-C3' 90.89 -10.436 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.7 p -126.16 159.1 33.85 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 110.381 -179.96 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.2 p -147.72 126.06 3.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.475 1.109 . . . . 0.0 109.326 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.435 HG13 ' N ' ' A' ' 5' ' ' SER . 8.0 p -134.73 -48.73 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.136 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.435 ' N ' HG13 ' A' ' 4' ' ' VAL . 0.3 OUTLIER -68.53 115.99 8.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 0.0 110.005 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.8 -111.34 0.06 OUTLIER Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.548 1.155 . . . . 0.0 111.048 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -157.15 -61.09 0.09 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 0.746 . . . . 0.0 110.297 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.7 mttt -108.1 113.01 25.85 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.47 1.106 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.0 -39.45 63.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.542 1.151 . . . . 0.0 110.327 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.7 t0 59.7 98.29 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.496 1.123 . . . . 0.0 109.293 -179.972 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -82.15 143.37 31.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 110.37 179.895 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 13.0 mp0 -92.59 -67.7 0.84 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.47 1.106 . . . . 0.0 110.299 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.407 ' HA3' " H4'" ' B' ' 496' ' ' ' A' . . . 154.79 162.61 11.34 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 86.46 149.57 14.33 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.013 -0.835 . . . . 0.0 111.013 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.2 pm0 -115.3 -35.66 4.58 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.46 0.741 . . . . 0.0 110.373 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.2 mtp180 -150.06 106.06 3.45 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.32 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.36 171.77 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 110.27 -179.936 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -148.13 52.62 1.02 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.5 m 40.53 54.39 2.98 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.539 1.15 . . . . 0.0 109.973 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.2 mt-30 38.88 51.52 1.84 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.134 . . . . 0.0 110.274 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.465 HD23 ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -54.13 89.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 0.0 109.284 -179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -53.59 143.55 19.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.422 1.076 . . . . 0.0 109.275 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.413 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.8 mmm180 -63.08 -11.38 19.31 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.55 1.156 . . . . 0.0 110.295 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.76 32.71 5.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.901 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -121.12 112.63 18.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.285 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -50.6 129.38 22.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.582 1.176 . . . . 0.0 108.236 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.965 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -97.21 34.44 1.77 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.422 1.077 . . . . 0.0 109.326 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.559 ' CE2' ' HG3' ' A' ' 42' ' ' LYS . 11.2 t80 -130.28 -60.45 1.01 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 0.0 111.007 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.06 -20.3 16.1 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.144 . . . . 0.0 108.273 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.2 23.06 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.462 1.101 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.625 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.43 127.07 36.73 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.565 1.166 . . . . 0.0 110.305 -179.949 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -88.89 126.66 35.48 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.554 1.159 . . . . 0.0 109.299 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.85 -41.85 1.39 Allowed Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.625 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.03 156.0 28.25 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.462 0.742 . . . . 0.0 109.602 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -89.64 155.93 18.91 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.915 -1.143 . . . . 0.0 107.915 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.504 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.56 -35.63 72.66 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 0.0 109.26 179.948 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.76 -17.44 61.01 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.417 1.073 . . . . 0.0 109.283 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.85 32.68 4.91 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.475 1.109 . . . . 0.0 109.257 -179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.531 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.4 t -68.56 127.68 93.15 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.518 1.136 . . . . 0.0 108.342 179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.481 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.04 -21.75 15.46 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.522 1.801 . . . . 0.0 111.006 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.53 -6.61 54.21 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.525 1.141 . . . . 0.0 109.28 179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.566 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 2.3 mtmt -79.71 153.38 75.65 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 0.0 109.276 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 134.21 17.49 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.463 1.77 . . . . 0.0 110.987 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.7 ttm-85 -101.31 121.91 42.74 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.324 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.72 177.8 23.04 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.585 1.178 . . . . 0.0 111.059 -179.934 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 168.7 76.63 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.012 -2.495 . . . . 0.0 111.041 -0.04 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.8 mtt180 -40.72 132.42 2.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.518 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -94.67 149.49 19.39 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.471 1.107 . . . . 0.0 111.054 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.91 -170.17 0.73 Allowed 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.567 1.825 . . . . 0.0 110.999 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 77.4 mtt-85 -115.52 94.84 41.42 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.552 1.158 . . . . 0.0 110.299 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -40.41 0.9 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.513 1.796 . . . . 0.0 110.997 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 5.4 mm-40 49.3 76.81 0.12 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.557 1.16 . . . . 0.0 110.283 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.1 t -126.23 -47.09 1.62 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.386 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 60.36 106.87 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.573 1.171 . . . . 0.0 109.939 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.471 ' C ' HD23 ' A' ' 55' ' ' LEU . 6.1 tt -118.63 83.49 2.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 109.276 179.942 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.539 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 C1'-O4'-C4' 117.038 8.265 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.468 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.965 1 O4'-C4'-C3' 91.007 -10.352 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.566 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.912 2 C1'-O4'-C4' 117.219 8.465 . 0.068 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.965 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.031 2 C1'-O4'-C4' 117.313 8.57 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.504 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.934 3 C1'-O4'-C4' 116.779 7.976 . 0.413 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.056 2 O4'-C4'-C3' 91.497 -10.002 . 0.058 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.9 m -133.61 121.78 22.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.51 1.131 . . . . 0.0 110.382 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -146.55 123.41 3.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 0.0 109.299 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.0 m -70.16 174.24 0.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.483 1.114 . . . . 0.0 109.32 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.6 p -170.22 156.57 5.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.13 . . . . 0.0 110.038 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -98.92 169.44 23.06 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.419 1.074 . . . . 0.0 111.001 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.2 tt0 -158.01 75.46 0.76 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 0.75 . . . . 0.0 110.26 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -175.76 176.3 1.89 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 0.0 109.308 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -162.35 139.1 7.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.118 . . . . 0.0 110.27 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -94.54 102.95 14.9 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.528 1.143 . . . . 0.0 109.335 179.9 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 -179.86 -54.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.414 1.071 . . . . 0.0 110.28 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 64.98 135.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 0.0 110.326 -179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.22 123.78 24.08 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.588 1.18 . . . . 0.0 111.045 179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -47.07 146.99 3.54 Favored Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.972 -0.851 . . . . 0.0 110.972 -179.914 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.57 128.2 34.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 0.765 . . . . 0.0 110.278 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -147.3 164.14 34.17 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.303 179.91 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 15.1 mmm180 -122.46 92.71 3.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 110.286 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -126.22 68.29 1.21 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.23 -150.58 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 0.0 110.047 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.9 pm0 -91.08 31.7 1.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.123 . . . . 0.0 110.291 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.531 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -65.47 82.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.469 1.106 . . . . 0.0 109.313 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 -60.79 157.79 14.24 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.544 1.152 . . . . 0.0 109.276 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.16 -8.2 29.3 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.283 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.3 24.62 5.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 0.0 109.345 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.46 121.96 45.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.128 . . . . 0.0 110.317 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.7 t -54.3 128.63 32.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.531 1.144 . . . . 0.0 108.326 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.955 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.83 35.88 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 0.0 109.27 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.47 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.2 t80 -131.2 -53.29 1.03 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 111.0 179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.42 -18.39 13.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.07 22.27 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.497 1.123 . . . . 0.0 109.327 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.615 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.0 tt0 -87.72 122.76 31.79 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.444 1.09 . . . . 0.0 110.328 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.71 121.74 28.8 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.546 1.153 . . . . 0.0 109.262 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.92 -44.0 1.13 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.493 1.121 . . . . 0.0 110.982 -179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.615 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.75 156.17 26.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.616 0.833 . . . . 0.0 109.581 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.01 157.64 17.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.152 . . . . 0.0 107.981 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.59 -34.42 72.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.317 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.419 ' HE3' ' N7 ' ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -66.27 -10.85 46.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.414 1.072 . . . . 0.0 109.222 -179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.53 27.29 5.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 0.0 109.26 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 40.0 t -68.92 129.5 92.25 Favored Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.423 1.077 . . . . 0.0 108.249 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.56 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.455 1.766 . . . . 0.0 110.975 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.44 ' NZ ' ' N6 ' ' B' ' 494' ' ' ' A' . 4.3 tttt -97.63 -18.39 18.93 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.483 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -52.21 153.43 4.95 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.446 1.091 . . . . 0.0 109.3 -179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 119.07 5.49 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.479 1.778 . . . . 0.0 110.966 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.66 79.46 8.23 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.542 1.151 . . . . 0.0 110.322 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 94.97 176.47 38.0 Favored Glycine 0 CA--C 1.531 1.094 0 O-C-N 124.477 1.111 . . . . 0.0 110.937 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 174.59 51.92 Favored 'Cis proline' 0 C--N 1.361 1.194 0 C-N-CA 120.987 -2.505 . . . . 0.0 111.003 0.038 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 9.3 mmm180 -99.33 102.56 14.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 0.0 110.22 -179.88 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 131.03 113.86 1.59 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.515 1.135 . . . . 0.0 110.964 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 146.53 32.78 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.411 1.742 . . . . 0.0 110.989 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.62 115.08 54.67 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.127 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.91 132.23 15.31 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.528 1.804 . . . . 0.0 111.019 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -92.2 118.13 30.55 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 110.322 179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 t -116.11 139.04 50.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.098 . . . . 0.0 110.352 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -173.75 147.54 1.38 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.143 . . . . 0.0 110.002 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -85.11 -66.01 0.94 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 0.0 109.264 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 109.34 -179.952 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 C1'-O4'-C4' 117.152 8.391 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.47 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.018 1 O4'-C4'-C3' 91.073 -10.305 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.483 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.857 2 C1'-O4'-C4' 117.287 8.542 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.955 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.055 2 C1'-O4'-C4' 117.35 8.611 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.497 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.963 3 C1'-O4'-C4' 116.869 8.077 . 0.141 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 92.037 -9.617 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.282 -0.636 . . . . 0.0 109.282 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.1 t -146.6 144.06 29.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.465 1.103 . . . . 0.0 110.377 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.7 p -163.07 152.09 3.26 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.427 0 O-C-N 124.439 1.087 . . . . 0.0 109.284 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.6 p -129.65 138.53 53.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.5 1.125 . . . . 0.0 109.342 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 46.1 m -133.22 171.01 14.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.502 1.126 . . . . 0.0 110.005 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 175.12 171.75 39.44 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.455 1.097 . . . . 0.0 110.961 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 5.2 pm0 -151.61 152.28 32.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 0.783 . . . . 0.0 110.338 179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.08 -33.73 11.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 0.0 109.303 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 55.32 167.57 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.543 1.152 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -128.57 149.91 50.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 109.234 -179.885 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.2 -61.85 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.503 1.127 . . . . 0.0 110.297 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 17.6 tp60 -52.64 155.49 2.22 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.544 1.153 . . . . 0.0 110.322 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 139.81 65.96 0.04 OUTLIER Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.464 1.103 . . . . 0.0 111.09 -179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.31 -146.45 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.046 -0.821 . . . . 0.0 111.046 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 63.02 144.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.539 0.788 . . . . 0.0 110.357 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 tmm_? -128.33 -51.79 1.29 Allowed 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.508 1.13 . . . . 0.0 110.338 -179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.04 148.13 22.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.505 1.128 . . . . 0.0 110.375 179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 20' ' ' GLN . 11.4 mtt180 -100.38 77.01 1.9 Allowed 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.46 1.1 . . . . 0.0 110.253 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -42.75 96.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 109.993 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' ARG . 4.6 mt-30 38.49 50.95 1.61 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.512 1.132 . . . . 0.0 110.4 -179.949 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.591 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -89.63 88.6 7.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 109.279 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.434 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -55.77 145.33 24.53 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 0.0 109.34 -179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.451 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.3 OUTLIER -60.94 -13.9 18.98 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.488 1.117 . . . . 0.0 110.338 -179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 21.9 m-20 -124.69 35.69 4.75 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 109.337 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -113.23 179.24 4.02 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.281 -179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.6 t -117.07 125.88 51.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 108.274 -179.965 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.878 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -95.94 33.83 1.63 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.451 1.094 . . . . 0.0 109.326 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.61 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 14.5 t80 -127.99 -57.74 1.24 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 110.994 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.7 p -105.69 -19.17 13.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.527 1.142 . . . . 0.0 108.319 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.6 21.26 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.346 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.445 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 13.1 tp10 -80.89 150.72 28.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.129 . . . . 0.0 110.259 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.411 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -109.71 118.85 37.63 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.39 -52.61 0.77 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.56 1.163 . . . . 0.0 111.007 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.445 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.3 p-80 -102.46 156.46 17.59 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 0.758 . . . . 0.0 109.629 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.634 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 3.1 m0 -92.17 159.48 15.63 Favored 'General case' 0 C--N 1.324 -0.523 0 N-CA-C 108.024 -1.102 . . . . 0.0 108.024 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.64 -35.24 74.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.8 mttp -67.55 -9.92 47.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.491 1.119 . . . . 0.0 109.334 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -129.0 24.12 5.64 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.599 1.187 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.3 t -71.25 132.23 86.26 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.441 1.088 . . . . 0.0 108.313 179.959 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 0.73 8.57 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.592 1.838 . . . . 0.0 111.02 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -93.35 -19.88 20.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.125 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.503 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 2.3 mtmt -63.54 152.38 85.86 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.12 . . . . 0.0 109.296 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 170.18 20.96 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.514 1.797 . . . . 0.0 110.975 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.4 129.41 39.83 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.46 1.1 . . . . 0.0 110.342 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -93.38 175.4 36.04 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.455 1.097 . . . . 0.0 111.002 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 -176.0 17.16 Favored 'Cis proline' 0 C--N 1.36 1.154 0 C-N-CA 120.916 -2.535 . . . . 0.0 111.029 -0.091 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.28 125.88 41.09 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 0.0 110.274 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -44.44 102.89 0.04 OUTLIER Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.543 1.152 . . . . 0.0 111.022 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 -179.92 5.43 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.532 1.806 . . . . 0.0 111.019 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 48.5 ptt85 -177.53 149.99 0.79 Allowed Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.572 1.17 . . . . 0.0 110.258 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 144.76 30.49 Favored 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.436 1.756 . . . . 0.0 110.967 -179.944 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -100.15 -57.8 2.05 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.541 1.151 . . . . 0.0 110.314 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.2 m 59.67 97.2 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.456 1.098 . . . . 0.0 110.377 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -143.49 168.52 19.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 0.0 110.006 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 19.1 tp 66.17 129.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.428 1.08 . . . . 0.0 109.29 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 7.7 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.563 1.164 . . . . 0.0 109.348 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.429 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 91.583 -9.941 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.61 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.907 1 C1'-O4'-C4' 105.466 -4.594 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 005 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.529 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.885 2 C1'-O4'-C4' 117.15 8.388 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.878 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.995 1 O4'-C4'-C3' 90.943 -10.398 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.634 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.928 2 C1'-O4'-C4' 116.849 8.054 . 0.342 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.013 2 O4'-C4'-C3' 91.064 -10.311 . 0.01 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.327 -0.62 . . . . 0.0 109.327 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 20.4 m 60.96 114.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.393 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -154.7 140.27 10.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.465 1.103 . . . . 0.0 109.31 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.1 m -144.81 151.46 15.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.411 1.069 . . . . 0.0 109.322 179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 15.9 p 178.6 170.16 0.83 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.001 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.01 152.97 12.24 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.502 1.126 . . . . 0.0 111.044 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 178.58 142.67 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 110.289 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.78 119.95 14.64 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.546 1.154 . . . . 0.0 109.237 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -168.03 147.94 4.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 179.92 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.5 t0 176.92 165.44 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 109.309 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 66.46 150.36 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 41.3 tp60 -123.51 -58.53 1.6 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 0.0 110.286 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.23 102.66 0.04 OUTLIER Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.45 1.094 . . . . 0.0 111.002 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.08 174.37 36.02 Favored Glycine 0 CA--C 1.53 0.971 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 -179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.63 -67.19 0.73 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.519 0.776 . . . . 0.0 110.308 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -178.64 133.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 0.0 110.273 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.25 156.02 9.97 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.31 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.2 mmp_? -57.16 144.6 34.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.472 1.107 . . . . 0.0 110.222 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.431 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.9 m -44.25 94.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.54 1.15 . . . . 0.0 110.025 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 36.68 43.1 0.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.127 . . . . 0.0 110.288 -179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.604 HD12 ' N3 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -102.24 84.49 2.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.52 1.138 . . . . 0.0 109.268 -179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.7 t0 -60.08 158.8 10.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.527 1.142 . . . . 0.0 109.379 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.2 OUTLIER -66.95 -8.09 27.08 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.531 1.144 . . . . 0.0 110.27 -179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.98 23.94 4.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.096 . . . . 0.0 109.307 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.33 117.11 33.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.506 1.129 . . . . 0.0 110.363 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 48.1 t -55.22 131.37 45.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 0.0 108.308 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.867 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.93 33.72 2.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.274 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.627 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.9 t80 -127.77 -55.0 1.31 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.571 1.169 . . . . 0.0 110.973 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.32 -23.57 12.84 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.519 1.137 . . . . 0.0 108.259 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.18 26.59 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 0.0 109.304 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.17 122.7 42.72 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.532 1.145 . . . . 0.0 110.27 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.04 131.43 35.3 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.521 1.138 . . . . 0.0 109.307 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.94 -45.33 1.11 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.583 1.177 . . . . 0.0 111.02 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.27 159.04 22.43 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.533 0.784 . . . . 0.0 109.646 179.914 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.651 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 4.1 m0 -91.69 161.66 14.81 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.468 1.105 . . . . 0.0 108.047 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.574 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.67 -35.31 74.18 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.613 1.196 . . . . 0.0 109.287 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.81 46.03 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.286 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.73 21.01 6.51 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.243 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.9 t -67.49 130.3 93.34 Favored Pre-proline 0 C--N 1.323 -0.552 0 O-C-N 124.536 1.148 . . . . 0.0 108.294 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 0.39 8.96 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.56 1.821 . . . . 0.0 111.023 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -95.83 -19.29 19.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 0.0 109.333 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.647 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 5.0 mttt -75.77 153.26 85.14 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.103 . . . . 0.0 109.349 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 142.52 27.73 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.564 1.823 . . . . 0.0 110.972 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -121.71 88.19 2.89 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 110.345 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -112.97 176.1 17.22 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.433 1.083 . . . . 0.0 110.978 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 157.81 99.37 Favored 'Cis proline' 0 C--N 1.36 1.135 0 C-N-CA 121.065 -2.473 . . . . 0.0 111.01 -0.024 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.3 ttp180 -39.78 109.61 0.12 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.558 1.161 . . . . 0.0 110.281 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -61.88 -174.14 1.71 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.493 1.12 . . . . 0.0 111.058 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 67.78 5.9 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.57 1.826 . . . . 0.0 111.04 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.89 146.75 20.94 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.446 1.091 . . . . 0.0 110.296 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.27 24.04 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.504 1.792 . . . . 0.0 111.014 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -155.29 125.15 6.54 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 0.0 110.348 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -143.32 112.92 6.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.479 1.112 . . . . 0.0 110.415 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 62.4 m -116.77 129.52 56.15 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.437 1.086 . . . . 0.0 110.033 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.77 169.24 4.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.573 1.17 . . . . 0.0 109.242 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 109.34 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.416 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.893 -9.719 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.627 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.959 1 C1'-O4'-C4' 105.53 -4.522 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 006 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.647 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.948 2 C1'-O4'-C4' 117.292 8.546 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.867 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 O4'-C4'-C3' 91.567 -9.952 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.651 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.943 2 C1'-O4'-C4' 116.871 8.078 . 0.01 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.955 2 O4'-C4'-C3' 91.198 -10.216 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 33.9 m -151.26 134.35 15.93 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 0.0 110.4 179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 5.9 p -173.56 129.27 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.457 1.098 . . . . 0.0 109.317 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.501 ' O ' HG23 ' A' ' 4' ' ' VAL . 31.3 m -140.22 101.07 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.529 1.143 . . . . 0.0 109.281 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.8 p -132.92 109.16 9.39 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.56 1.162 . . . . 0.0 109.974 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 174.28 98.11 0.11 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.52 1.137 . . . . 0.0 110.997 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.8 mt-30 -152.62 153.41 33.29 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 0.0 110.279 179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -138.49 143.13 39.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 0.0 109.279 -179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 13.5 mt-30 -123.86 74.66 1.29 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 110.235 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -141.57 133.94 28.11 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.119 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 15.0 ptt180 -162.55 143.39 10.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.507 1.129 . . . . 0.0 110.299 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 177.74 142.08 0.09 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.128 . . . . 0.0 110.359 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -71.05 -63.28 3.19 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.543 1.152 . . . . 0.0 110.937 -179.927 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.93 87.08 0.06 OUTLIER Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.062 -0.815 . . . . 0.0 111.062 -179.956 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 mt-10 -162.31 106.87 1.18 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 0.764 . . . . 0.0 110.335 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 62.46 130.92 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.55 1.157 . . . . 0.0 110.347 -179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -136.66 138.75 41.43 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.539 1.149 . . . . 0.0 110.284 -179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 21.8 ptt-85 -156.62 51.08 0.5 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.454 1.096 . . . . 0.0 110.319 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER 47.68 38.83 9.02 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.536 1.147 . . . . 0.0 110.021 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.5 tt0 46.4 42.91 11.29 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.527 HD11 " H2'" ' B' ' 496' ' ' ' A' . 0.3 OUTLIER -44.74 96.38 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.325 179.976 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER -57.53 133.06 54.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 109.308 -179.935 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -62.82 -11.54 18.64 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.548 1.155 . . . . 0.0 110.24 -179.921 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 29.0 p30 -124.62 33.09 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.9 mt-30 -116.13 -174.81 2.61 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 0.0 110.277 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -114.87 145.86 41.72 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 0.0 108.302 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.666 ' HB1' ' N7 ' ' B' ' 496' ' ' ' A' . . . -113.52 41.25 2.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 109.254 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.486 ' CE2' " H1'" ' B' ' 494' ' ' ' A' . 2.6 t80 -142.68 -55.94 0.43 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.965 179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.5 p -100.58 -24.11 14.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 0.0 108.323 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.23 25.64 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 0.0 109.349 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 38.1 tt0 -84.6 166.47 17.12 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.113 . . . . 0.0 110.287 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.451 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -126.08 120.86 31.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.31 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.54 -37.86 1.93 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.579 1.175 . . . . 0.0 110.949 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.436 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.9 p-80 -115.96 156.92 25.39 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 0.748 . . . . 0.0 109.615 179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -94.76 165.36 12.52 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.575 1.172 . . . . 0.0 107.947 -179.942 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.753 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -56.43 -43.25 79.25 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 0.0 109.304 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.44 -13.41 39.91 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.471 1.107 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -121.79 22.0 10.58 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 44.0 t -72.1 119.27 73.63 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.578 1.174 . . . . 0.0 108.334 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.41 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.5 Cg_endo -74.88 -0.27 9.71 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.524 1.802 . . . . 0.0 111.01 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.89 -19.52 20.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 0.0 109.322 -179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.575 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 18.9 mttt -63.97 112.15 6.84 Favored Pre-proline 0 C--N 1.326 -0.45 0 O-C-N 124.485 1.115 . . . . 0.0 109.299 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.02 -51.71 0.11 Allowed 'Trans proline' 0 C--N 1.359 1.124 0 O-C-N 124.562 1.822 . . . . 0.0 110.929 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 8.3 tpp180 175.61 153.86 0.16 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.529 1.143 . . . . 0.0 110.295 -179.921 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 124.13 175.85 14.51 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.398 1.061 . . . . 0.0 110.995 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 -50.95 0.17 OUTLIER 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 120.981 -2.508 . . . . 0.0 111.023 0.006 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.0 94.0 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 1.104 . . . . 0.0 110.316 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 96.06 157.08 31.58 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.529 1.143 . . . . 0.0 111.019 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -177.84 3.76 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.514 1.797 . . . . 0.0 110.926 -179.881 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.07 138.62 0.04 OUTLIER Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 110.333 -179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 176.66 9.59 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.525 1.802 . . . . 0.0 111.019 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -81.05 130.5 35.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.514 1.134 . . . . 0.0 110.245 -179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 15.5 m -49.19 107.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.45 1.094 . . . . 0.0 110.382 -179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 20.0 m -159.42 130.31 5.95 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.457 1.098 . . . . 0.0 109.997 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -90.43 -63.18 1.31 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.517 1.135 . . . . 0.0 109.239 -179.959 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.549 1.155 . . . . 0.0 109.246 -179.94 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 C1'-O4'-C4' 114.813 5.792 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.486 " H1'" ' CE2' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.964 0 C3'-C2'-O2' 102.791 -3.624 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.575 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.019 3 C1'-O4'-C4' 114.992 5.991 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.666 ' N7 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 C1'-O4'-C4' 116.897 8.108 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.753 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.919 3 C1'-O4'-C4' 117.153 8.392 . 0.459 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.98 2 O4'-C4'-C3' 91.825 -9.768 . 0.033 1g . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.452 ' O ' HG13 ' A' ' 3' ' ' VAL . 9.8 t -160.84 144.68 13.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.452 1.095 . . . . 0.0 110.438 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.561 ' O ' HG23 ' A' ' 3' ' ' VAL . 33.7 m -155.56 75.96 0.03 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.521 1.138 . . . . 0.0 109.293 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.5 HG13 ' O ' ' A' ' 4' ' ' VAL . 11.2 p -44.28 111.12 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.449 1.093 . . . . 0.0 109.3 179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -101.51 147.94 25.79 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.48 1.113 . . . . 0.0 109.977 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -93.43 148.99 19.26 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.521 1.138 . . . . 0.0 111.043 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -171.39 115.02 0.39 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.509 0.77 . . . . 0.0 110.321 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -150.02 159.61 44.26 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.135 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 36.4 mt-30 -103.05 159.71 15.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.566 1.166 . . . . 0.0 110.288 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -90.71 166.21 13.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.463 1.102 . . . . 0.0 109.277 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 27.7 mtp180 -61.14 163.95 5.67 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.335 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.9 tt0 -161.64 150.91 16.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.425 1.078 . . . . 0.0 110.363 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.93 -99.41 0.77 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.483 1.114 . . . . 0.0 111.027 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -38.04 137.92 0.74 Allowed Glycine 0 CA--C 1.53 1.026 0 N-CA-C 110.984 -0.847 . . . . 0.0 110.984 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.0 tt0 -176.03 -60.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 0.749 . . . . 0.0 110.258 179.933 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.4 ptt180 -177.86 171.23 1.83 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.532 1.145 . . . . 0.0 110.333 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -39.1 155.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.441 1.088 . . . . 0.0 110.309 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.449 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -111.07 47.15 1.01 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.586 1.179 . . . . 0.0 110.274 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 58.14 -85.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.574 1.171 . . . . 0.0 109.977 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.449 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.1 mt-30 -160.93 30.9 0.15 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 0.0 110.35 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.452 ' CD1' " H2'" ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -43.21 97.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 1.11 . . . . 0.0 109.321 179.938 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -70.69 158.42 36.28 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.512 1.132 . . . . 0.0 109.281 -179.97 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 10.6 mmm180 -67.56 -7.23 24.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.553 1.158 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.41 24.07 5.15 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.286 -179.914 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.1 OUTLIER -111.37 121.88 46.38 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.528 1.143 . . . . 0.0 110.341 179.943 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -56.72 128.81 38.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 0.0 108.238 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.593 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.96 34.42 2.31 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 0.0 109.285 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 19.6 t80 -128.58 -54.15 1.25 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.551 1.157 . . . . 0.0 110.967 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.7 p -106.52 -22.16 12.85 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 108.318 180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 90.38 25.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.403 1.065 . . . . 0.0 109.33 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.509 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.1 mt-10 -96.5 120.13 36.26 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.482 1.114 . . . . 0.0 110.309 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 9.7 tttt -79.57 128.87 33.92 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.525 1.14 . . . . 0.0 109.314 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.32 -48.43 0.92 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.389 1.056 . . . . 0.0 111.024 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.427 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.1 p-80 -113.44 157.59 21.75 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.427 0.722 . . . . 0.0 109.539 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -90.36 158.16 17.26 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.442 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.91 -33.64 72.13 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.513 1.133 . . . . 0.0 109.264 179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.55 -9.94 47.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 109.277 -179.925 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.38 23.57 5.53 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.301 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.427 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.7 t -67.09 132.25 93.66 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.518 1.136 . . . . 0.0 108.276 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 0.72 8.57 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 111.045 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 2.0 tttp -94.77 -20.18 19.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.565 1.166 . . . . 0.0 109.229 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.491 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -60.25 110.89 3.24 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 57.87 4.73 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.487 1.783 . . . . 0.0 110.989 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 8.1 ttm180 49.41 88.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.461 1.101 . . . . 0.0 110.278 179.951 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -177.34 176.13 47.92 Favored Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.557 1.16 . . . . 0.0 110.969 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 150.82 95.99 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 120.995 -2.502 . . . . 0.0 110.96 0.02 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -146.68 128.52 15.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.513 1.133 . . . . 0.0 110.328 -179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 82.33 120.13 0.6 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.47 1.106 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.96 169.7 22.04 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.53 1.805 . . . . 0.0 110.964 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -68.59 120.51 75.95 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 110.325 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 175.76 10.82 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.535 1.808 . . . . 0.0 110.953 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 57.92 89.76 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 1.113 . . . . 0.0 110.341 -179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.3 m -156.03 138.89 15.28 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 110.437 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 37.8 m -109.03 122.61 47.63 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.965 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 9.0 tp -147.46 147.31 30.07 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.1 . . . . 0.0 109.357 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.48 1.112 . . . . 0.0 109.322 -179.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.928 1 C1'-O4'-C4' 114.884 5.871 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.604 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.905 1 C1'-O4'-C4' 105.756 -4.271 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 008 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.556 H5'' ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 C1'-O4'-C4' 117.182 8.425 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.593 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.903 2 C1'-O4'-C4' 117.116 8.351 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.442 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.95 3 C1'-O4'-C4' 116.877 8.086 . 0.0 OUTLIER '7D dist 7a' 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.321 -10.128 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.412 ' O ' HG23 ' A' ' 2' ' ' THR . 5.3 t -106.15 113.86 27.64 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 0.0 110.406 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.2 p -142.9 132.47 21.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.564 1.165 . . . . 0.0 109.353 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.4 m -133.59 125.31 49.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 69.9 p -130.5 121.98 26.8 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 109.965 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 164.53 136.06 1.93 Allowed Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.523 1.139 . . . . 0.0 110.993 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.4 tp60 -149.82 131.75 15.19 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.535 0.785 . . . . 0.0 110.333 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -70.6 123.8 22.72 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.426 1.079 . . . . 0.0 109.327 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -67.47 168.04 11.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 0.0 110.353 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.2 t0 -178.1 152.36 0.72 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 109.269 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.21 95.08 1.68 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.506 1.129 . . . . 0.0 110.34 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -176.53 131.64 0.21 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.502 1.126 . . . . 0.0 110.343 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -143.85 164.68 27.44 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.582 1.176 . . . . 0.0 111.016 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 174.06 77.68 0.05 OUTLIER Glycine 0 CA--C 1.53 0.999 0 N-CA-C 110.985 -0.846 . . . . 0.0 110.985 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -169.79 -53.75 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 0.761 . . . . 0.0 110.291 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.4 mtt-85 52.64 77.04 0.17 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.483 1.115 . . . . 0.0 110.236 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 174.53 97.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.588 1.18 . . . . 0.0 110.269 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 30.2 mtm180 -111.56 75.05 0.9 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 110.27 -179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -47.85 97.74 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.468 1.105 . . . . 0.0 110.05 179.969 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.416 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.1 tp60 38.72 33.55 0.07 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.115 . . . . 0.0 110.291 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.549 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -62.79 83.45 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.47 1.106 . . . . 0.0 109.32 179.934 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.472 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -50.66 153.22 1.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 0.0 109.335 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.452 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.4 mmt180 -67.95 -7.69 30.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.87 21.96 5.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 0.0 109.309 -179.953 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.472 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -109.95 118.58 36.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 0.0 110.251 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -53.05 136.4 35.4 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.476 1.11 . . . . 0.0 108.217 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.957 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -103.39 33.32 3.38 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 0.0 109.293 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.478 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 31.9 t80 -130.53 -61.32 0.96 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.539 1.149 . . . . 0.0 111.016 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.515 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.7 p -100.39 -18.71 16.61 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.482 1.114 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.515 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.59 20.63 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.554 1.159 . . . . 0.0 109.295 179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -83.79 123.62 30.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.441 1.088 . . . . 0.0 110.34 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.7 114.68 23.6 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.407 1.067 . . . . 0.0 109.264 -179.915 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.28 -49.96 0.6 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.478 1.111 . . . . 0.0 110.946 179.959 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.592 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.9 p-80 -107.66 155.08 20.56 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.468 0.746 . . . . 0.0 109.552 -179.906 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m0 -87.36 165.37 15.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.572 1.17 . . . . 0.0 107.996 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.729 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.79 -38.86 79.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.473 1.108 . . . . 0.0 109.301 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.2 mmtt -69.7 -7.65 41.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.304 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -124.34 19.18 8.96 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 0.0 109.319 179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.548 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.3 t -71.17 120.64 80.81 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.473 1.108 . . . . 0.0 108.249 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 0.09 9.34 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.471 1.774 . . . . 0.0 111.014 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -91.0 -20.29 22.28 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.479 1.112 . . . . 0.0 109.291 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.498 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.1 OUTLIER -104.02 153.57 38.77 Favored Pre-proline 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.105 . . . . 0.0 109.31 179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 -62.37 0.03 OUTLIER 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.491 1.785 . . . . 0.0 110.966 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.8 mtt180 179.96 169.2 1.24 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.453 1.096 . . . . 0.0 110.237 -179.966 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 143.58 -178.42 21.72 Favored Glycine 0 CA--C 1.529 0.937 0 O-C-N 124.515 1.134 . . . . 0.0 111.016 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -66.57 0.03 OUTLIER 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 121.014 -2.494 . . . . 0.0 110.998 0.007 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 53.6 mtt180 45.55 89.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.51 1.131 . . . . 0.0 110.259 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -171.0 -166.92 30.59 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.416 1.073 . . . . 0.0 111.056 -179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 161.16 39.09 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.457 1.767 . . . . 0.0 110.991 179.939 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -131.89 148.98 72.06 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 110.261 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 88.56 1.23 Allowed 'Trans proline' 0 C--N 1.361 1.184 0 O-C-N 124.484 1.781 . . . . 0.0 110.995 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -147.19 -58.13 0.26 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.523 1.14 . . . . 0.0 110.35 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 0.2 OUTLIER -65.86 128.76 37.31 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 110.462 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.572 ' O ' HD22 ' A' ' 55' ' ' LEU . 45.2 t -105.08 138.22 41.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.437 1.085 . . . . 0.0 110.01 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.572 HD22 ' O ' ' A' ' 54' ' ' SER . 2.8 mm? -127.88 171.11 12.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.452 1.095 . . . . 0.0 109.331 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.433 HD13 ' HA ' ' A' ' 56' ' ' LEU . 4.0 mm? . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.417 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -2.027 2 C1'-O4'-C4' 117.205 8.45 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.478 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 O4'-C4'-C3' 91.061 -10.313 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.516 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.907 2 C1'-O4'-C4' 117.214 8.459 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.957 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 O4'-C4'-C3' 91.75 -9.821 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.729 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.9 3 C1'-O4'-C4' 116.914 8.127 . 0.252 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 93.949 -8.251 . 0.56 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.6 m -155.09 155.32 33.84 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.136 . . . . 0.0 110.37 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.5 p -122.43 122.45 66.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.416 0 O-C-N 124.537 1.148 . . . . 0.0 109.314 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.1 p -153.45 127.22 1.26 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.307 -179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -179.14 163.78 1.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.13 . . . . 0.0 109.886 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 146.55 114.89 0.87 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.449 1.093 . . . . 0.0 111.01 -179.916 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -174.46 122.48 0.28 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.58 0.812 . . . . 0.0 110.278 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 16.9 mttt -131.9 97.98 4.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 109.297 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 tm0? -139.58 89.66 2.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.47 1.106 . . . . 0.0 110.32 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -160.43 152.95 20.81 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.457 1.098 . . . . 0.0 109.338 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.411 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -152.76 164.7 37.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.151 . . . . 0.0 110.281 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -110.65 156.78 20.49 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.483 1.115 . . . . 0.0 110.348 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.55 112.65 3.88 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.122 . . . . 0.0 110.979 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 129.83 120.88 2.28 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 tp10 -72.46 -58.53 3.31 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 0.791 . . . . 0.0 110.328 179.935 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.4 mtm180 59.1 110.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.085 . . . . 0.0 110.309 -179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.01 87.4 2.56 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 0.0 110.286 179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.5 mtm180 173.85 79.5 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 110.36 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER 40.23 48.52 2.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.147 . . . . 0.0 109.997 -179.959 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 38.68 53.95 1.93 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.442 1.088 . . . . 0.0 110.33 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.578 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.3 OUTLIER -47.71 95.27 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.492 1.12 . . . . 0.0 109.274 -179.942 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.454 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -62.76 138.96 58.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.488 1.117 . . . . 0.0 109.308 179.975 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.461 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.1 OUTLIER -62.8 -12.37 23.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 0.0 110.321 179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.408 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.5 OUTLIER -119.54 28.19 8.31 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.445 1.091 . . . . 0.0 109.243 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.4 mt-30 -118.57 117.28 28.56 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.503 1.127 . . . . 0.0 110.274 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 42.4 t -58.98 132.29 53.59 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.433 1.083 . . . . 0.0 108.3 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.875 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -96.97 26.35 4.71 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.567 1.167 . . . . 0.0 109.26 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.601 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 18.6 t80 -127.14 -53.89 1.39 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.112 . . . . 0.0 111.023 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.587 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.1 p -110.25 -14.22 14.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 0.0 108.364 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.587 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 94.04 -27.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.402 1.064 . . . . 0.0 109.271 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.548 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.7 mm-40 -42.99 127.3 4.11 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.496 1.122 . . . . 0.0 110.33 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.408 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -92.05 135.53 33.89 Favored 'General case' 0 C--N 1.326 -0.413 0 O-C-N 124.442 1.089 . . . . 0.0 109.386 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.47 -47.68 1.0 Allowed Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.496 1.123 . . . . 0.0 111.004 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.527 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.5 p-80 -111.02 155.75 22.29 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 0.776 . . . . 0.0 109.627 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m0 -87.65 157.56 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 107.974 -179.946 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.405 ' HB1' " H1'" ' B' ' 495' ' ' ' C' . . . -58.23 -33.98 69.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.479 1.112 . . . . 0.0 109.275 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.11 -19.05 65.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -119.47 23.08 11.41 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.429 1.081 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.527 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -64.39 125.03 87.58 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.459 1.099 . . . . 0.0 108.312 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.489 1.784 . . . . 0.0 111.007 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 13.0 tttt -99.34 -18.57 17.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.54 1.15 . . . . 0.0 109.332 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.53 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 10.2 pttt -108.91 153.65 42.31 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 -179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 -162.48 0.15 Allowed 'Trans proline' 0 C--N 1.359 1.108 0 O-C-N 124.45 1.763 . . . . 0.0 111.035 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -145.38 89.05 1.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.467 1.104 . . . . 0.0 110.306 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -173.16 -178.31 43.06 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.458 1.099 . . . . 0.0 111.018 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -52.36 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.14 0 C-N-CA 120.979 -2.509 . . . . 0.0 111.063 -0.122 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 66.87 154.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 110.261 179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 125.72 157.22 9.54 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.512 1.133 . . . . 0.0 111.064 -179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 149.68 36.74 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.548 1.815 . . . . 0.0 111.005 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 41.4 91.85 0.06 OUTLIER Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.52 1.138 . . . . 0.0 110.29 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 154.03 42.13 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.453 1.765 . . . . 0.0 111.004 179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 48.0 tt0 64.3 122.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.122 . . . . 0.0 110.301 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 71.1 p -108.58 68.62 0.69 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.367 -179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 13.9 t -166.67 116.0 0.9 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.47 1.106 . . . . 0.0 110.027 179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -156.95 -63.85 0.1 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.441 1.088 . . . . 0.0 109.309 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 0.0 109.281 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.028 1 C1'-O4'-C4' 115.028 6.031 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.601 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.96 1 C1'-O4'-C4' 105.788 -4.235 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 010 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.616 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 C1'-O4'-C4' 117.316 8.574 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.875 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 91.439 -10.043 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.461 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 93.429 -8.622 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 1 O4'-C4'-C3' 90.623 -10.627 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.484 ' O ' HG23 ' A' ' 2' ' ' THR . 10.1 t -97.59 110.27 22.87 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.496 1.123 . . . . 0.0 110.438 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.8 p -159.1 150.62 6.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 0.0 109.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.8 p -111.12 128.26 67.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.528 1.143 . . . . 0.0 109.312 179.931 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.9 p -113.48 122.83 48.49 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 109.978 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 106.96 164.17 22.21 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.539 1.149 . . . . 0.0 111.012 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 pp0? -118.62 145.2 45.62 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.507 0.769 . . . . 0.0 110.319 179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.7 tptt -108.4 -62.87 1.4 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.107 . . . . 0.0 109.306 179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -113.93 143.51 44.59 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 110.334 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.0 t70 -122.5 153.91 38.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.431 1.082 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.92 90.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.444 1.09 . . . . 0.0 110.257 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -176.85 158.45 1.62 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.115 . . . . 0.0 110.284 179.952 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -165.59 -91.48 0.08 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.508 1.13 . . . . 0.0 110.98 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.73 60.47 0.02 OUTLIER Glycine 0 CA--C 1.53 0.994 0 N-CA-C 111.004 -0.838 . . . . 0.0 111.004 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -108.96 90.16 3.21 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.775 . . . . 0.0 110.293 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.444 ' NH2' " O3'" ' B' ' 494' ' ' ' A' . 4.9 ptm85 -152.01 141.14 21.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.466 1.104 . . . . 0.0 110.253 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 7.9 ttt180 -110.04 160.65 16.25 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.492 1.12 . . . . 0.0 110.276 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.483 ' CG ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -104.71 51.26 0.77 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.442 1.089 . . . . 0.0 110.335 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -39.24 108.52 0.09 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 0.0 109.964 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 38.03 57.12 1.6 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.563 1.164 . . . . 0.0 110.295 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.457 ' CB ' ' HB2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -90.89 79.64 5.89 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.536 1.148 . . . . 0.0 109.256 -179.977 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.7 OUTLIER -53.37 156.29 2.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 109.284 179.974 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.2 mmm180 -68.58 -6.72 27.18 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 0.0 110.313 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 69.7 m-20 -129.9 20.71 5.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.449 1.093 . . . . 0.0 109.301 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 36.2 tt0 -109.83 116.57 31.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.247 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 48.2 t -49.73 145.96 4.79 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.509 1.131 . . . . 0.0 108.272 179.965 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.593 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -112.93 32.69 5.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.422 1.076 . . . . 0.0 109.369 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.462 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 16.7 t80 -133.01 -56.57 0.92 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.474 1.109 . . . . 0.0 111.003 -179.89 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.584 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -96.97 -30.34 13.14 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.55 1.156 . . . . 0.0 108.283 -179.925 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.584 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 93.82 29.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.38 1.05 . . . . 0.0 109.307 -179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.5 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -108.39 127.96 54.35 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.538 1.149 . . . . 0.0 110.273 -179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.449 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -86.25 137.81 32.33 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.536 1.148 . . . . 0.0 109.306 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.74 -21.82 4.67 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.6 p-80 -140.56 157.85 44.86 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.545 0.791 . . . . 0.0 109.648 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.5 m0 -92.65 159.92 15.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.513 1.133 . . . . 0.0 108.022 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.729 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.84 -35.56 73.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.137 . . . . 0.0 109.26 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.3 mttt -63.16 -13.45 37.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.432 1.083 . . . . 0.0 109.335 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -131.44 33.37 4.08 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.521 1.138 . . . . 0.0 109.318 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.2 t -71.03 126.8 92.09 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 108.293 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.519 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 17.9 Cg_endo -75.18 -20.18 16.76 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.481 1.78 . . . . 0.0 110.948 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -74.37 -9.02 58.19 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.353 179.924 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.408 ' NZ ' ' O2 ' ' B' ' 495' ' ' ' C' . 42.5 mtpt -77.9 114.33 40.81 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.3 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 -36.78 2.41 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.444 1.76 . . . . 0.0 111.002 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 6.3 mtm180 62.91 135.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 110.311 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 92.9 176.06 41.1 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.528 1.143 . . . . 0.0 110.992 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 127.88 15.26 Favored 'Cis proline' 0 C--N 1.36 1.145 0 C-N-CA 121.102 -2.457 . . . . 0.0 111.05 -0.085 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.38 130.83 41.65 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 110.303 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -49.12 159.33 0.93 Allowed Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.536 1.148 . . . . 0.0 110.987 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 97.79 1.11 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.499 1.789 . . . . 0.0 111.051 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.94 140.53 0.05 OUTLIER Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 0.0 110.255 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 119.36 5.63 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.499 1.789 . . . . 0.0 111.045 179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.08 -61.18 0.56 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.488 1.117 . . . . 0.0 110.328 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.7 t -123.58 127.95 49.01 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.513 1.133 . . . . 0.0 110.367 179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 95.1 p -104.58 131.31 52.14 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 1.159 . . . . 0.0 109.975 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.3 tp -95.14 136.41 35.51 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 0.0 109.278 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.544 1.152 . . . . 0.0 109.34 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.402 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 C1'-O4'-C4' 117.248 8.498 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.462 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 O4'-C4'-C3' 91.321 -10.128 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.623 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.923 2 C1'-O4'-C4' 117.236 8.485 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.623 ' C8 ' " H4'" ' B' ' 495' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.502 -2.079 2 C1'-O4'-C4' 117.03 8.255 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.729 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.945 3 C1'-O4'-C4' 117.129 8.365 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.948 3 O4'-C4'-C3' 93.528 -8.552 . 0.18 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.36 -0.607 . . . . 0.0 109.36 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.8 m -133.65 121.74 22.44 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.382 -179.946 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -146.51 123.4 3.58 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.531 1.144 . . . . 0.0 109.279 179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 29.9 m -70.1 174.29 0.69 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.473 1.108 . . . . 0.0 109.328 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 92.7 p -170.27 156.56 5.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.11 . . . . 0.0 109.999 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -98.91 169.44 23.07 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.469 1.106 . . . . 0.0 110.942 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.3 tt0 -158.03 75.43 0.75 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 0.768 . . . . 0.0 110.278 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -175.73 176.26 1.9 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.095 . . . . 0.0 109.32 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -162.33 139.15 7.98 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.507 1.13 . . . . 0.0 110.336 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -94.56 102.93 14.88 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.537 1.148 . . . . 0.0 109.346 179.922 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.1 ttt85 -179.88 -54.96 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 0.0 110.232 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.8 mt-30 64.97 135.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.603 1.189 . . . . 0.0 110.289 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -66.17 123.76 24.15 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.588 1.18 . . . . 0.0 111.034 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -46.99 147.0 3.44 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.963 -0.855 . . . . 0.0 110.963 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -72.63 128.17 34.75 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.504 0.767 . . . . 0.0 110.283 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -147.28 164.12 34.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 0.0 110.294 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 15.1 mmm180 -122.45 92.64 3.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 0.0 110.33 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -126.09 68.26 1.2 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 110.323 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.33 -150.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.083 . . . . 0.0 109.976 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 6.8 pm0 -91.0 31.78 1.06 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.534 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -65.61 82.97 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.575 1.172 . . . . 0.0 109.225 -179.923 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.8 t0 -60.9 157.81 14.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.465 1.103 . . . . 0.0 109.274 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -67.21 -8.16 29.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 110.309 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.29 24.73 5.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.601 1.188 . . . . 0.0 109.317 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -113.48 121.87 45.58 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.118 . . . . 0.0 110.27 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.5 t -54.24 128.62 31.98 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.501 1.126 . . . . 0.0 108.326 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.956 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.84 35.88 1.78 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.303 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.472 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.2 t80 -131.17 -53.34 1.04 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 111.001 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.51 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.3 p -108.38 -18.48 13.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.497 1.123 . . . . 0.0 108.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.51 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.03 22.27 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.334 -179.954 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.612 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.9 tt0 -87.75 122.82 31.88 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.516 1.135 . . . . 0.0 110.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.58 121.7 28.64 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.438 1.086 . . . . 0.0 109.382 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.9 -44.0 1.13 Allowed Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.555 1.16 . . . . 0.0 111.0 -179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.612 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 9.0 p-80 -115.73 156.11 26.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 0.734 . . . . 0.0 109.591 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m0 -89.93 157.63 17.77 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 1.123 . . . . 0.0 108.052 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.497 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.65 -34.38 72.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.497 1.123 . . . . 0.0 109.265 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.418 ' HE3' ' N7 ' ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -66.22 -10.87 46.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.33 179.956 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -130.49 27.26 5.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.433 1.083 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -68.87 129.47 92.32 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.528 1.142 . . . . 0.0 108.285 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 0.7 8.61 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.463 1.77 . . . . 0.0 111.045 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.44 ' NZ ' ' N6 ' ' B' ' 494' ' ' ' A' . 4.3 tttt -97.71 -18.34 18.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.539 1.149 . . . . 0.0 109.272 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.484 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.6 OUTLIER -52.27 153.44 5.04 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.463 1.102 . . . . 0.0 109.336 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 119.15 5.53 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.51 1.795 . . . . 0.0 111.017 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.75 79.49 8.29 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.109 . . . . 0.0 110.297 -179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 94.94 176.39 38.04 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.543 1.152 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 174.54 52.2 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 121.028 -2.488 . . . . 0.0 110.948 0.092 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 9.4 mmm180 -99.36 102.49 14.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.467 1.104 . . . . 0.0 110.286 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 131.12 113.93 1.59 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.513 1.133 . . . . 0.0 110.936 179.966 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 146.52 32.64 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.433 1.754 . . . . 0.0 111.02 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -81.63 115.13 54.97 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.268 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 132.22 15.17 Favored 'Trans proline' 0 C--N 1.359 1.098 0 O-C-N 124.519 1.799 . . . . 0.0 110.986 179.94 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -92.27 118.16 30.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.249 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 t -116.06 138.99 50.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.453 1.096 . . . . 0.0 110.437 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -173.69 147.62 1.41 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 110.009 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -85.13 -65.9 0.96 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.524 1.14 . . . . 0.0 109.313 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.574 1.171 . . . . 0.0 109.328 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 C1'-O4'-C4' 117.188 8.431 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.472 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.991 1 O4'-C4'-C3' 91.015 -10.347 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.484 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.003 2 C1'-O4'-C4' 117.203 8.448 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.956 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.329 8.588 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.497 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.89 3 C1'-O4'-C4' 116.915 8.127 . 0.141 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.888 2 O4'-C4'-C3' 92.053 -9.605 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.352 -0.61 . . . . 0.0 109.352 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.8 p -126.16 159.08 33.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.463 1.102 . . . . 0.0 110.393 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.1 p -147.69 126.09 3.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.099 . . . . 0.0 109.345 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.434 HG13 ' N ' ' A' ' 5' ' ' SER . 8.0 p -134.74 -48.83 0.54 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.51 1.131 . . . . 0.0 109.265 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.434 ' N ' HG13 ' A' ' 4' ' ' VAL . 0.3 OUTLIER -68.5 115.98 8.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.44 1.088 . . . . 0.0 109.986 -179.956 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -72.84 -111.27 0.06 OUTLIER Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.8 tt0 -157.21 -61.13 0.09 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 0.751 . . . . 0.0 110.282 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.7 mttt -108.06 113.01 25.85 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -53.05 -39.38 63.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.521 1.138 . . . . 0.0 110.334 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.7 t0 59.64 98.3 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.457 1.098 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.5 ttt-85 -82.2 143.37 31.44 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 110.359 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 13.0 mp0 -92.61 -67.7 0.84 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.494 1.121 . . . . 0.0 110.3 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.407 ' HA3' " H4'" ' B' ' 496' ' ' ' A' . . . 154.84 162.64 11.36 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.537 1.148 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 86.45 149.61 14.4 Favored Glycine 0 CA--C 1.529 0.954 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.925 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.1 pm0 -115.36 -35.58 4.58 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 0.766 . . . . 0.0 110.342 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.2 mtp180 -149.95 106.09 3.47 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.403 1.064 . . . . 0.0 110.348 179.923 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 53.29 171.73 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.518 1.136 . . . . 0.0 110.305 -179.92 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -148.14 52.71 1.02 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.569 1.168 . . . . 0.0 110.25 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.5 m 40.5 54.3 2.96 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.451 1.094 . . . . 0.0 109.985 179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.2 mt-30 38.98 51.42 1.88 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 110.312 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.464 HD23 ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -54.21 90.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 1.12 . . . . 0.0 109.271 -179.932 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.5 OUTLIER -53.65 143.57 19.96 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 0.0 109.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.42 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.8 mmm180 -63.06 -11.3 18.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.573 1.171 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.3 p30 -124.83 32.53 5.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.506 1.128 . . . . 0.0 109.324 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -120.98 112.58 18.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.59 1.181 . . . . 0.0 110.334 -179.972 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -50.56 129.36 22.22 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.481 1.113 . . . . 0.0 108.296 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.965 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -97.25 34.54 1.76 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 109.252 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.559 ' CE2' ' HG3' ' A' ' 42' ' ' LYS . 11.3 t80 -130.31 -60.44 1.0 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.955 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.525 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.1 p -100.01 -20.4 16.08 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 108.261 -179.945 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.525 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.15 23.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 109.327 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.627 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -91.48 127.18 36.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.556 1.16 . . . . 0.0 110.304 179.924 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.03 126.67 35.53 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.82 -41.75 1.4 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.589 1.18 . . . . 0.0 110.998 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.627 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 11.0 p-80 -117.05 155.9 28.45 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.52 0.777 . . . . 0.0 109.625 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m0 -89.51 155.88 19.0 Favored 'General case' 0 C--N 1.326 -0.419 0 N-CA-C 108.058 -1.09 . . . . 0.0 108.058 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.507 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.62 -35.58 72.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 109.225 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.1 mtmp? -62.72 -17.53 60.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.597 1.185 . . . . 0.0 109.308 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.7 t0 -127.77 32.79 4.9 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.466 1.104 . . . . 0.0 109.277 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.53 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.7 t -68.68 127.77 93.09 Favored Pre-proline 0 C--N 1.326 -0.448 0 O-C-N 124.461 1.101 . . . . 0.0 108.27 179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.48 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.96 -21.86 15.51 Favored 'Trans proline' 0 C--N 1.361 1.223 0 O-C-N 124.474 1.776 . . . . 0.0 111.055 179.936 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -77.47 -6.66 54.31 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.57 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 2.4 mtmt -79.64 153.38 75.83 Favored Pre-proline 0 C--N 1.326 -0.435 0 O-C-N 124.439 1.087 . . . . 0.0 109.273 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 134.15 17.5 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.526 1.803 . . . . 0.0 111.025 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.7 ttm-85 -101.34 121.95 42.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.505 1.128 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 106.74 177.92 23.01 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.461 1.101 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 168.69 76.67 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 121.028 -2.489 . . . . 0.0 111.006 -0.014 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.8 mtt180 -40.74 132.49 2.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 110.259 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -94.68 149.49 19.39 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.514 1.134 . . . . 0.0 110.983 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -170.17 0.75 Allowed 'Trans proline' 0 C--N 1.361 1.213 0 O-C-N 124.47 1.774 . . . . 0.0 110.958 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 77.4 mtt-85 -115.52 94.81 41.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.557 1.16 . . . . 0.0 110.341 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 -40.49 0.92 Allowed 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.479 1.779 . . . . 0.0 110.968 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 5.4 mm-40 49.32 76.78 0.12 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.335 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.1 t -126.25 -47.04 1.62 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.399 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 60.35 106.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.5 1.125 . . . . 0.0 110.008 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.471 ' C ' HD23 ' A' ' 55' ' ' LEU . 6.1 tt -118.64 83.5 2.03 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.588 1.18 . . . . 0.0 109.374 179.931 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.266 -179.924 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 C1'-O4'-C4' 117.005 8.228 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.469 ' N3 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.882 1 O4'-C4'-C3' 91.028 -10.337 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.57 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.989 2 C1'-O4'-C4' 117.214 8.46 . 0.068 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.965 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 C1'-O4'-C4' 117.332 8.591 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.507 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.976 3 C1'-O4'-C4' 116.794 7.993 . 0.413 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.553 -9.962 . 0.058 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.429 ' O ' ' N ' ' A' ' 3' ' ' VAL . . . . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.34 -0.615 . . . . 0.0 109.34 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 83.0 m 65.06 -74.41 0.05 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 0.0 110.387 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.429 ' N ' ' O ' ' A' ' 1' ' ' ALA . 60.6 t 63.92 93.17 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.463 1.102 . . . . 0.0 109.288 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 19.2 m -95.71 125.43 48.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 0.0 109.289 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 57.2 p -172.06 155.57 3.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.445 1.091 . . . . 0.0 110.031 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -153.08 -154.64 6.8 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.57 1.169 . . . . 0.0 111.018 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -173.53 140.39 0.8 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 0.765 . . . . 0.0 110.304 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -94.13 136.83 33.99 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.5 1.125 . . . . 0.0 109.305 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.7 mp0 -99.8 135.14 41.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 110.27 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER 64.21 170.98 0.18 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.483 1.114 . . . . 0.0 109.298 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 11.2 ptt180 -126.04 55.3 1.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.496 1.122 . . . . 0.0 110.294 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 73.93 -57.7 0.61 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 110.275 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.14 -98.88 2.47 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.535 1.147 . . . . 0.0 111.031 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 149.55 169.15 15.63 Favored Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -57.7 -56.87 16.32 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 0.74 . . . . 0.0 110.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 71.38 -60.31 0.52 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 110.336 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.81 -56.43 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.138 . . . . 0.0 110.332 -179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.448 ' O ' ' N ' ' A' ' 20' ' ' GLN . 13.7 mtt180 40.26 70.15 0.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.524 1.14 . . . . 0.0 110.336 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -41.26 96.75 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 110.015 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ARG . 4.3 tt0 38.82 53.85 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 0.0 110.334 -179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.57 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -88.93 92.6 9.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.428 1.08 . . . . 0.0 109.332 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 0.6 OUTLIER -64.84 148.19 51.81 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.106 . . . . 0.0 109.327 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.8 OUTLIER -67.11 -7.79 25.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.46 1.1 . . . . 0.0 110.284 -179.965 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 10.7 p-10 -127.92 25.99 5.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.524 1.14 . . . . 0.0 109.304 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.0 OUTLIER -112.42 119.74 39.28 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.331 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -55.77 129.04 37.75 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.515 1.134 . . . . 0.0 108.331 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.835 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -99.93 35.45 2.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 109.26 -179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 494' ' ' ' A' . 17.0 t80 -129.23 -51.56 1.19 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.513 1.133 . . . . 0.0 110.968 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.7 p -109.75 -22.05 12.1 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 1.095 . . . . 0.0 108.297 -179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 90.04 26.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.567 1.167 . . . . 0.0 109.343 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.546 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.7 mm-40 -97.47 120.07 37.17 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.444 1.09 . . . . 0.0 110.386 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.0 129.24 34.34 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.447 1.092 . . . . 0.0 109.283 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.78 -47.48 0.97 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.451 1.094 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.443 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 12.3 p-80 -113.73 155.76 25.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.441 0.73 . . . . 0.0 109.64 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.5 m0 -88.32 159.67 17.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 0.0 107.954 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.506 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -60.07 -33.85 72.64 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.28 -9.48 47.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.454 1.096 . . . . 0.0 109.293 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.6 21.43 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.309 -179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.37 131.82 91.66 Favored Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.583 1.177 . . . . 0.0 108.327 179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 0.47 8.89 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.503 1.791 . . . . 0.0 110.976 -179.964 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.2 tttt -96.67 -19.32 19.09 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.477 1.11 . . . . 0.0 109.34 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.571 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 6.5 mttt -64.14 112.22 7.09 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 109.268 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 59.81 5.27 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.483 1.78 . . . . 0.0 110.949 -179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.1 mtt85 -145.53 137.49 25.45 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.153 . . . . 0.0 110.271 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 107.47 -178.4 21.76 Favored Glycine 0 CA--C 1.529 0.907 0 O-C-N 124.443 1.089 . . . . 0.0 111.038 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.07 16.76 Favored 'Cis proline' 0 C--N 1.36 1.141 0 C-N-CA 120.989 -2.505 . . . . 0.0 111.054 -0.057 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.81 85.49 0.08 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.125 . . . . 0.0 110.342 179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -156.27 97.31 0.16 Allowed Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.535 1.147 . . . . 0.0 110.941 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 156.95 42.81 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.498 1.789 . . . . 0.0 110.941 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 28.9 mmt180 -146.19 148.76 36.06 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 107.47 2.49 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.501 1.79 . . . . 0.0 111.001 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.6 tt0 -66.5 146.61 54.34 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.544 1.153 . . . . 0.0 110.317 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.8 p -121.7 165.31 15.97 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 0.0 110.417 -179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 70.6 p -144.83 -58.68 0.36 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 110.031 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.4 ' O ' ' C ' ' A' ' 56' ' ' LEU . 0.8 OUTLIER -115.87 -38.87 3.58 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.542 1.151 . . . . 0.0 109.327 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 55' ' ' LEU . 4.5 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 109.289 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.989 2 O4'-C4'-C3' 91.15 -10.25 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.627 ' C8 ' " O5'" ' B' ' 494' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.421 -2.639 1 C1'-O4'-C4' 105.11 -4.989 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 014 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.571 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.788 2 C1'-O4'-C4' 116.943 8.158 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.835 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 2 C1'-O4'-C4' 117.213 8.458 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.506 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 117.167 8.407 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.987 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 20.4 m 60.96 115.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.551 1.157 . . . . 0.0 110.363 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.7 p -154.79 140.23 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.461 1.101 . . . . 0.0 109.354 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.3 m -144.77 151.47 15.51 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.469 1.106 . . . . 0.0 109.302 -179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 16.1 p 178.6 170.16 0.83 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.442 1.089 . . . . 0.0 110.001 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -178.01 153.02 12.31 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.51 1.131 . . . . 0.0 111.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.6 tt0 178.61 142.64 0.11 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 0.793 . . . . 0.0 110.307 -179.908 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -138.82 119.9 14.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.287 179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -168.02 147.95 4.87 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.53 1.144 . . . . 0.0 110.257 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 8.4 t0 176.96 165.44 0.51 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.532 1.145 . . . . 0.0 109.301 -179.914 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 mmm180 66.47 150.33 0.05 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.51 1.131 . . . . 0.0 110.279 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 41.3 tp60 -123.43 -58.56 1.6 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.549 1.155 . . . . 0.0 110.292 179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 70.24 102.67 0.04 OUTLIER Glycine 0 CA--C 1.531 1.081 0 O-C-N 124.474 1.109 . . . . 0.0 110.97 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -159.11 174.37 36.05 Favored Glycine 0 CA--C 1.529 0.946 0 N-CA-C 111.045 -0.822 . . . . 0.0 111.045 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -130.64 -67.1 0.74 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.495 0.762 . . . . 0.0 110.365 179.9 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.3 tpt85 -178.68 133.61 0.13 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 110.267 179.916 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.25 155.96 9.91 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 110.298 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.2 mmp_? -57.13 144.64 34.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 110.257 -180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.432 ' O ' ' C ' ' A' ' 20' ' ' GLN . 3.9 m -44.33 94.81 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.156 . . . . 0.0 110.039 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.464 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 36.71 43.14 0.25 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.538 1.149 . . . . 0.0 110.288 -179.975 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.603 HD12 ' N3 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -102.35 84.49 2.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 0.0 109.265 -179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 33.6 t0 -60.08 158.76 10.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.13 . . . . 0.0 109.354 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.453 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.2 OUTLIER -66.88 -8.18 27.21 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.465 1.103 . . . . 0.0 110.244 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -131.97 23.94 4.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.566 1.166 . . . . 0.0 109.338 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -107.38 117.18 33.41 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.45 1.093 . . . . 0.0 110.315 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.418 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 47.6 t -55.31 131.32 45.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.498 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.868 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.84 33.67 2.72 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.104 . . . . 0.0 109.279 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.625 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.7 t80 -127.69 -55.13 1.32 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.571 1.17 . . . . 0.0 111.003 179.916 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.55 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -105.19 -23.59 12.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 108.311 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.55 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.23 26.53 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.151 . . . . 0.0 109.325 -179.989 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.524 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 13.2 mm-40 -99.2 122.79 42.87 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.513 1.133 . . . . 0.0 110.306 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 30.0 ttpt -81.14 131.49 35.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.419 1.075 . . . . 0.0 109.248 -179.919 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.96 -45.39 1.11 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.449 1.093 . . . . 0.0 111.019 179.948 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.4 p-80 -116.23 159.06 22.37 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.493 0.76 . . . . 0.0 109.563 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.651 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 4.1 m0 -91.7 161.65 14.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.524 1.14 . . . . 0.0 108.015 179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.574 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.68 -35.3 74.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.466 1.104 . . . . 0.0 109.306 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 38.7 mttp -68.7 -8.82 46.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 109.277 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -127.79 21.12 6.46 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.143 . . . . 0.0 109.274 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.0 t -67.56 130.25 93.27 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.594 1.183 . . . . 0.0 108.264 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 0.36 8.97 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.508 1.793 . . . . 0.0 111.021 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.1 tttt -95.81 -19.25 19.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.372 1.045 . . . . 0.0 109.31 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.648 ' NZ ' ' C2 ' ' B' ' 495' ' ' ' C' . 4.9 mttt -75.89 153.3 84.91 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.111 . . . . 0.0 109.287 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 142.5 27.96 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.487 1.783 . . . . 0.0 110.974 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -121.77 88.19 2.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.44 1.088 . . . . 0.0 110.29 179.947 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -112.97 176.14 17.26 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.998 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 157.86 99.29 Favored 'Cis proline' 0 C--N 1.361 1.221 0 C-N-CA 120.938 -2.526 . . . . 0.0 110.98 0.018 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.3 ttp180 -39.7 109.62 0.12 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 0.0 110.277 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -61.95 -174.13 1.75 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.481 1.113 . . . . 0.0 110.933 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.01 67.78 5.88 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.371 1.721 . . . . 0.0 110.961 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -149.92 146.74 20.89 Favored Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.475 1.11 . . . . 0.0 110.28 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.03 139.24 23.97 Favored 'Trans proline' 0 C--N 1.359 1.123 0 O-C-N 124.512 1.796 . . . . 0.0 110.982 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -155.33 125.15 6.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.464 1.103 . . . . 0.0 110.304 179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.2 m -143.3 112.92 6.95 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.422 179.932 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 61.7 m -116.73 129.62 56.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.494 1.121 . . . . 0.0 109.99 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -173.79 169.25 4.2 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.517 1.135 . . . . 0.0 109.309 179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 109.325 179.954 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.416 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.889 2 O4'-C4'-C3' 91.893 -9.719 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.625 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.959 1 C1'-O4'-C4' 105.516 -4.538 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 015 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.648 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 C1'-O4'-C4' 117.235 8.483 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.868 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.023 2 O4'-C4'-C3' 91.544 -9.969 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.651 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 116.888 8.098 . 0.01 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 O4'-C4'-C3' 91.158 -10.245 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.8 t -124.26 141.38 52.11 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.521 1.138 . . . . 0.0 110.421 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 85.2 t -115.45 -61.09 2.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.132 . . . . 0.0 109.302 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 63.6 t 64.01 123.54 0.02 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.55 1.156 . . . . 0.0 109.26 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.5 p -168.46 154.02 6.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.001 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 148.72 61.47 0.01 OUTLIER Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.519 1.137 . . . . 0.0 111.01 -179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -48.18 152.2 0.88 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.567 0.804 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -156.79 124.69 5.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.128 . . . . 0.0 109.256 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -172.56 138.14 0.86 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.535 1.147 . . . . 0.0 110.277 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -169.42 133.67 1.38 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 109.3 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpp_? -110.13 144.16 39.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -84.93 167.7 15.69 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.56 1.163 . . . . 0.0 110.269 -179.934 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -152.95 162.63 30.16 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.495 1.122 . . . . 0.0 111.047 -179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -164.97 -132.76 1.4 Allowed Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.015 -0.834 . . . . 0.0 111.015 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -68.26 167.14 14.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 0.735 . . . . 0.0 110.295 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.6 mtp180 -137.51 154.73 49.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 110.256 -179.944 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 66.03 58.51 0.74 Allowed 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.526 1.142 . . . . 0.0 110.293 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.9 ttp180 179.95 60.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 0.0 110.28 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 14.4 m 46.64 43.31 12.51 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.493 1.121 . . . . 0.0 110.003 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 49.83 45.93 24.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.502 1.127 . . . . 0.0 110.322 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.549 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -52.97 98.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.229 -179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.485 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -57.21 138.8 54.22 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.443 1.089 . . . . 0.0 109.394 179.882 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 -66.11 -8.92 26.6 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.463 1.102 . . . . 0.0 110.364 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -132.02 26.24 4.59 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.449 1.093 . . . . 0.0 109.213 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.485 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -111.25 120.77 43.36 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.521 1.138 . . . . 0.0 110.361 179.903 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.432 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.4 t -54.23 132.65 43.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.509 1.131 . . . . 0.0 108.277 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.941 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -101.68 32.57 3.32 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.629 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 27.0 t80 -127.19 -58.29 1.28 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 111.017 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.529 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.6 p -102.01 -22.21 14.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.505 1.128 . . . . 0.0 108.342 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.529 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.59 26.53 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 -179.994 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.513 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 45.1 mt-10 -95.75 120.16 35.51 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.252 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 29.8 tttt -78.78 126.68 31.05 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.432 1.082 . . . . 0.0 109.282 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.13 -50.94 0.79 Allowed Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.446 1.091 . . . . 0.0 110.997 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.483 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.9 p-80 -110.54 156.61 20.67 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.472 0.748 . . . . 0.0 109.573 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m0 -90.12 162.68 15.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.468 1.105 . . . . 0.0 108.027 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.558 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.49 -35.69 74.61 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.392 1.057 . . . . 0.0 109.29 -179.918 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.43 ' O ' ' NH1' ' A' ' 44' ' ' ARG . 0.3 OUTLIER -68.28 -9.14 45.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.578 1.174 . . . . 0.0 109.281 -179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.426 ' OD1' ' NH1' ' A' ' 44' ' ' ARG . 0.6 OUTLIER -127.59 22.09 6.45 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.51 1.131 . . . . 0.0 109.383 179.974 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.483 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -70.43 127.54 92.0 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.475 1.109 . . . . 0.0 108.349 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 0.31 9.04 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.491 1.785 . . . . 0.0 111.004 -179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.69 13.05 22.5 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.442 1.089 . . . . 0.0 109.304 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.406 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.0 OUTLIER -129.08 153.5 80.34 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.491 1.119 . . . . 0.0 109.29 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 108.89 2.82 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.495 1.787 . . . . 0.0 110.945 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.43 ' NH1' ' O ' ' A' ' 37' ' ' LYS . 13.2 tpt180 -63.08 119.38 9.38 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.295 179.947 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -64.42 -179.69 6.82 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.548 1.155 . . . . 0.0 111.053 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.1 164.72 87.69 Favored 'Cis proline' 0 C--N 1.359 1.114 0 C-N-CA 121.016 -2.494 . . . . 0.0 110.999 0.076 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.2 mtt180 -92.81 143.15 26.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.452 1.095 . . . . 0.0 110.288 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -59.11 -161.37 0.06 OUTLIER Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.559 1.162 . . . . 0.0 111.013 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 109.56 2.95 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.49 1.784 . . . . 0.0 111.011 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 mtm-85 -137.99 106.21 8.1 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 115.35 4.26 Favored 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.484 1.781 . . . . 0.0 111.06 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.8 pt20 -149.02 136.84 20.56 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.488 1.117 . . . . 0.0 110.314 -179.966 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 31.2 m -73.74 133.97 43.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 110.457 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 67.9 148.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.012 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.55 111.99 23.59 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.49 1.119 . . . . 0.0 109.345 179.92 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.619 1.199 . . . . 0.0 109.297 179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.44 " H3'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.907 3 C1'-O4'-C4' 116.936 8.151 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.629 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.935 1 C1'-O4'-C4' 105.805 -4.216 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 016 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.498 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 O4'-C4'-C3' 93.995 -8.218 . 0.0 OUTLIER '7D dist 4a' 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.941 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 C1'-O4'-C4' 117.334 8.594 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.558 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.02 3 C1'-O4'-C4' 116.28 7.422 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.881 2 C1'-O4'-C4' 117.014 8.237 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.274 -0.639 . . . . 0.0 109.274 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 37.4 m 61.36 146.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.494 1.121 . . . . 0.0 110.443 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.9 p -158.29 141.61 6.32 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.534 1.146 . . . . 0.0 109.275 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 31.4 m -124.27 167.66 17.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.329 179.937 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 18.0 p -145.78 159.5 43.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.496 1.122 . . . . 0.0 109.985 -179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -89.11 175.56 43.16 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.481 1.113 . . . . 0.0 111.001 -180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.6 mm-40 -160.16 143.26 13.69 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.526 0.78 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.14 172.43 13.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.528 1.143 . . . . 0.0 109.348 179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.22 141.4 39.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.542 1.151 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 47.0 p-10 -130.6 154.12 48.2 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.431 1.082 . . . . 0.0 109.307 -179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -91.8 150.2 21.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -75.49 -60.61 2.23 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.488 1.117 . . . . 0.0 110.288 -180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 47.04 -169.73 0.05 OUTLIER Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.544 1.152 . . . . 0.0 110.98 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 143.14 84.53 0.07 OUTLIER Glycine 0 CA--C 1.53 1.019 0 N-CA-C 111.014 -0.835 . . . . 0.0 111.014 179.951 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -99.6 123.04 43.49 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.493 0.761 . . . . 0.0 110.308 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 4.7 tpm_? -70.48 118.57 13.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.44 1.087 . . . . 0.0 110.3 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 tpt180 59.53 112.01 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.489 1.118 . . . . 0.0 110.346 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -118.18 81.39 1.67 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.526 1.141 . . . . 0.0 110.315 -179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.407 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER 38.28 -151.76 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.002 179.975 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' O ' ' N ' ' A' ' 22' ' ' ASP . 26.2 mt-30 -90.65 36.17 0.89 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.524 1.14 . . . . 0.0 110.34 179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.565 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.0 OUTLIER -63.07 83.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.46 1.1 . . . . 0.0 109.308 -179.936 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.444 ' O ' ' N2 ' ' B' ' 497' ' ' ' G' . 1.9 t0 -62.79 160.65 14.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.547 1.154 . . . . 0.0 109.269 -179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 5.1 mmm180 -67.1 -8.76 33.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.417 1.073 . . . . 0.0 110.278 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.435 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 1.3 m-20 -127.83 23.81 6.15 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.524 1.14 . . . . 0.0 109.312 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -115.51 119.37 35.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.507 1.129 . . . . 0.0 110.308 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.404 ' HB2' ' O ' ' A' ' 31' ' ' GLU . 30.0 t -55.31 143.38 28.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.411 1.069 . . . . 0.0 108.257 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.701 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -104.96 20.04 19.53 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.239 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.569 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 20.9 t80 -125.82 -52.35 1.56 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.559 1.162 . . . . 0.0 110.967 -179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.576 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.6 p -109.44 -16.58 13.97 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.511 1.132 . . . . 0.0 108.31 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.576 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 93.58 -29.42 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.333 -179.973 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.55 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 5.8 mm-40 -37.04 128.72 0.9 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.139 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.435 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -94.6 133.89 37.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.99 -46.6 1.05 Allowed Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.526 1.141 . . . . 0.0 111.045 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.9 p-80 -110.3 158.32 18.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.519 0.776 . . . . 0.0 109.58 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.576 ' CZ3' " H2'" ' B' ' 497' ' ' ' G' . 5.0 m0 -92.33 167.36 12.05 Favored 'General case' 0 C--N 1.326 -0.436 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.801 ' HB1' " H1'" ' B' ' 495' ' ' ' C' . . . -58.34 -40.23 81.59 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 0.0 109.291 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.0 mttp -69.55 -7.46 38.6 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.552 1.158 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -125.33 19.79 8.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.509 1.131 . . . . 0.0 109.347 -179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.57 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.3 t -71.31 117.66 58.85 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 0.0 108.342 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.501 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.93 -6.94 18.73 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.556 1.819 . . . . 0.0 111.028 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.6 tttp -78.58 -15.7 58.25 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.462 1.102 . . . . 0.0 109.306 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 34.3 mttt -54.54 108.57 1.18 Allowed Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.439 1.087 . . . . 0.0 109.311 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 -179.46 4.98 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.563 1.822 . . . . 0.0 111.051 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -84.77 118.46 24.46 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.123 . . . . 0.0 110.295 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -77.2 -178.25 47.17 Favored Glycine 0 CA--C 1.531 1.084 0 O-C-N 124.489 1.118 . . . . 0.0 111.017 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 179.05 31.99 Favored 'Cis proline' 0 C--N 1.359 1.095 0 C-N-CA 121.047 -2.48 . . . . 0.0 111.04 -0.06 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -170.56 156.81 5.55 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.557 1.16 . . . . 0.0 110.358 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 76.44 72.01 1.13 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.547 1.154 . . . . 0.0 111.0 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 101.72 1.5 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.523 1.802 . . . . 0.0 111.005 -179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -54.64 135.76 63.75 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 0.0 110.244 -179.946 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -55.35 0.08 OUTLIER 'Trans proline' 0 C--N 1.361 1.209 0 O-C-N 124.503 1.791 . . . . 0.0 111.035 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER 58.47 161.96 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.5 m 61.79 154.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.337 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.4 m 62.07 82.0 0.18 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.587 1.179 . . . . 0.0 109.982 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -115.6 118.47 33.19 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.442 1.089 . . . . 0.0 109.317 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.9 mm? . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.991 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.98 3 C1'-O4'-C4' 116.305 7.45 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.569 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.956 1 C5'-C4'-O4' 103.26 -4.243 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 017 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.801 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 C1'-O4'-C4' 116.52 7.689 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.701 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 O4'-C4'-C3' 91.447 -10.038 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.696 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 C1'-O4'-C4' 117.23 8.478 . 0.029 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.038 2 O4'-C4'-C3' 91.787 -9.795 . 0.1 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 109.321 -0.622 . . . . 0.0 109.321 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.488 HG22 ' O ' ' A' ' 2' ' ' THR . 4.2 m 57.16 71.58 0.57 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 0.0 110.358 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.498 HG22 ' O ' ' A' ' 3' ' ' VAL . 7.5 p -107.52 54.21 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.562 1.163 . . . . 0.0 109.357 179.929 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -121.03 155.73 24.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.476 1.11 . . . . 0.0 109.333 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.3 t -142.19 162.4 35.57 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.445 1.091 . . . . 0.0 109.989 -179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -147.11 -160.73 8.99 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.507 1.129 . . . . 0.0 110.973 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.1 tp60 -151.61 145.86 25.41 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 0.748 . . . . 0.0 110.257 -179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.16 122.16 37.06 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.553 1.158 . . . . 0.0 109.313 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -76.61 146.56 38.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 110.266 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -80.83 153.0 27.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.573 1.171 . . . . 0.0 109.288 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 21.8 mtt180 -109.25 121.81 45.96 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 0.0 110.265 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.38 159.05 24.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.51 1.131 . . . . 0.0 110.344 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -115.87 150.58 18.61 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.444 1.09 . . . . 0.0 111.044 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -172.27 113.28 0.47 Allowed Glycine 0 CA--C 1.531 1.044 0 N-CA-C 110.984 -0.846 . . . . 0.0 110.984 179.95 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -168.46 -59.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.526 0.78 . . . . 0.0 110.292 -179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -138.84 174.06 10.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.569 1.168 . . . . 0.0 110.251 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.5 mpp_? -54.2 -179.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.292 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -141.27 49.25 1.64 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.133 . . . . 0.0 110.307 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 46.65 47.72 14.62 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.489 1.118 . . . . 0.0 110.012 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 44.49 43.97 6.73 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 0.0 110.355 -179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.53 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -46.89 95.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 109.321 -179.967 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.1 OUTLIER -59.55 134.33 56.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.431 1.082 . . . . 0.0 109.286 -179.931 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.408 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 0.0 OUTLIER -60.29 -14.14 16.53 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.567 1.167 . . . . 0.0 110.27 -179.939 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -120.62 32.01 6.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.11 . . . . 0.0 109.279 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.8 mt-30 -119.7 177.55 4.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.093 . . . . 0.0 110.327 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -109.26 132.03 54.5 Favored 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.518 1.136 . . . . 0.0 108.235 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.955 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -98.05 34.7 1.87 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 109.354 179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.454 ' O ' ' N3 ' ' B' ' 494' ' ' ' A' . 10.8 t80 -131.73 -62.73 0.85 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.512 1.132 . . . . 0.0 111.038 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -93.04 -27.17 17.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.61 26.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 0.0 109.292 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.472 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 7.7 tm-20 -88.47 171.16 10.3 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.412 ' O ' ' OE2' ' A' ' 31' ' ' GLU . 0.2 OUTLIER -126.12 121.08 31.86 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.595 1.185 . . . . 0.0 109.296 -179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 135.21 -51.29 0.83 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.56 1.163 . . . . 0.0 111.064 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.477 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 14.1 p-80 -104.7 157.47 17.17 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.453 0.737 . . . . 0.0 109.555 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.493 ' CZ3' " H2'" ' B' ' 497' ' ' ' G' . 4.6 m0 -95.62 158.71 15.33 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 108.028 -1.101 . . . . 0.0 108.028 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.537 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.4 -35.39 71.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.534 1.146 . . . . 0.0 109.316 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -13.02 24.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.454 1.096 . . . . 0.0 109.328 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -134.44 35.89 3.19 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.521 1.138 . . . . 0.0 109.305 179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.4 t -73.89 132.07 80.73 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.586 1.179 . . . . 0.0 108.333 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 0.97 8.27 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.513 1.796 . . . . 0.0 111.022 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.42 ' HE2' ' C6 ' ' B' ' 494' ' ' ' A' . 19.2 tttp -97.49 -19.36 18.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.454 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 0.7 OUTLIER -39.66 100.0 0.21 Allowed Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.538 1.149 . . . . 0.0 109.321 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 156.26 42.93 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 0.0 111.018 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -96.8 85.97 3.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.501 1.125 . . . . 0.0 110.3 179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 58.96 175.99 0.73 Allowed Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.522 1.139 . . . . 0.0 111.028 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 143.43 77.76 Favored 'Cis proline' 0 C--N 1.36 1.167 0 C-N-CA 120.995 -2.502 . . . . 0.0 111.02 -0.003 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 75.25 139.34 0.06 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.455 1.097 . . . . 0.0 110.332 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 179.54 -145.33 6.51 Favored Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.458 1.099 . . . . 0.0 110.934 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 85.05 1.56 Allowed 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.539 1.81 . . . . 0.0 110.986 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 19.8 mmt85 60.64 87.08 0.14 Allowed Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.475 1.109 . . . . 0.0 110.199 179.929 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -58.59 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.501 1.79 . . . . 0.0 110.967 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 61.79 68.22 0.71 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.462 1.101 . . . . 0.0 110.256 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.522 ' O ' HG22 ' A' ' 53' ' ' THR . 1.8 m -157.01 77.29 0.88 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.549 1.156 . . . . 0.0 110.413 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 65.6 m -154.53 119.99 5.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 0.0 110.009 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.1 mp -112.15 67.84 0.66 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.523 1.14 . . . . 0.0 109.318 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.9 tt . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.499 1.124 . . . . 0.0 109.309 179.986 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.455 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.505 -1.851 2 C1'-O4'-C4' 116.968 8.187 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.455 ' C8 ' " H2'" ' B' ' 493' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.994 -10.361 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.548 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.13 8.367 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.955 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.034 2 C1'-O4'-C4' 117.457 8.73 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.537 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.881 3 C1'-O4'-C4' 117.046 8.274 . 0.417 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.439 7.599 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.3 t -162.34 137.62 7.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.451 1.094 . . . . 0.0 110.446 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 14.3 p -170.14 136.46 0.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 109.254 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.405 HG13 ' O ' ' A' ' 4' ' ' VAL . 8.7 p -136.55 120.88 24.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 109.269 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 89.9 p -103.77 158.09 16.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.529 1.143 . . . . 0.0 109.973 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.64 -173.19 6.64 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.447 1.092 . . . . 0.0 110.907 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 62.4 mt-30 -151.87 165.43 34.57 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.516 0.774 . . . . 0.0 110.295 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.89 144.54 50.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.396 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -122.57 170.1 10.35 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.257 -179.936 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.0 p30 177.57 167.8 0.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.503 1.127 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -94.26 164.76 12.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.493 1.121 . . . . 0.0 110.304 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 65.31 96.26 0.05 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.445 1.091 . . . . 0.0 110.285 179.908 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -179.38 95.12 0.1 OUTLIER Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 0.0 110.98 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.77 -106.0 0.19 Allowed Glycine 0 CA--C 1.529 0.939 0 N-CA-C 111.028 -0.829 . . . . 0.0 111.028 179.944 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 62.22 171.14 0.13 Allowed 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.432 0.725 . . . . 0.0 110.371 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.3 ttm180 64.47 125.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.421 1.076 . . . . 0.0 110.314 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.36 168.56 9.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.484 1.115 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.461 ' HG2' HD12 ' A' ' 21' ' ' LEU . 5.0 mtm180 -97.08 62.45 1.82 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.342 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.404 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -41.43 97.53 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 0.0 110.047 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.425 ' N ' ' O ' ' A' ' 18' ' ' ARG . 7.1 mt-30 38.57 43.66 0.69 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.549 1.156 . . . . 0.0 110.31 -179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.461 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -68.34 94.64 0.55 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 109.285 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER -57.07 140.52 48.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.48 1.113 . . . . 0.0 109.319 -179.989 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.444 ' NH1' " O2'" ' B' ' 497' ' ' ' G' . 1.6 mmm180 -66.88 -8.07 26.45 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.525 1.141 . . . . 0.0 110.311 -179.967 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -126.72 26.03 6.3 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 1.141 . . . . 0.0 109.292 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.4 mt-30 -108.52 -177.65 3.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.242 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.438 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.5 t -117.15 124.96 50.45 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.497 1.123 . . . . 0.0 108.269 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.949 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -92.18 33.24 1.09 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 109.292 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 11.9 t80 -129.43 -63.04 0.95 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.156 . . . . 0.0 111.065 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.532 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -97.76 -21.64 16.85 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.539 1.149 . . . . 0.0 108.345 179.911 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.532 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 89.99 22.35 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 0.0 109.376 -179.954 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' OE2' ' ND1' ' A' ' 34' ' ' HIS . 0.2 OUTLIER -82.96 149.83 26.78 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.116 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.5 ttpt -109.24 116.03 31.13 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.558 1.161 . . . . 0.0 109.339 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.82 -50.0 0.76 Allowed Glycine 0 CA--C 1.531 1.055 0 O-C-N 124.578 1.174 . . . . 0.0 110.976 179.943 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.451 ' ND1' ' OE2' ' A' ' 31' ' ' GLU . 7.7 p-80 -106.2 156.89 18.0 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.755 . . . . 0.0 109.584 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.43 ' CH2' " H2'" ' B' ' 497' ' ' ' G' . 2.9 m0 -92.7 155.23 17.84 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 108.05 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.464 ' CB ' ' O6 ' ' B' ' 497' ' ' ' G' . . . -59.21 -32.8 70.28 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.94 -12.36 36.7 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.531 1.144 . . . . 0.0 109.313 179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.83 32.29 3.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 0.0 109.314 -179.949 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.431 ' HB2' ' HA ' ' A' ' 36' ' ' ALA . 40.2 t -72.06 132.56 84.44 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.508 1.13 . . . . 0.0 108.281 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 0.98 8.22 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.507 1.793 . . . . 0.0 111.0 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 9.0 tttp -94.45 -19.81 20.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.495 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 2.8 mtmt -64.34 117.34 36.15 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.337 179.944 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 128.3 11.35 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.45 1.763 . . . . 0.0 110.973 -179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.422 ' HB2' ' NH1' ' A' ' 44' ' ' ARG . 3.4 ttm105 -90.29 94.52 9.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.439 1.087 . . . . 0.0 110.295 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 59.65 176.71 1.13 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.506 1.129 . . . . 0.0 111.037 179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 171.33 68.58 Favored 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 120.976 -2.51 . . . . 0.0 110.967 -0.037 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.91 163.14 0.12 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -140.49 69.99 0.45 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.44 1.088 . . . . 0.0 110.987 179.93 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 158.54 42.14 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.479 1.778 . . . . 0.0 111.07 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.5 ttt180 55.03 95.14 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 110.329 -179.925 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -50.64 0.13 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.526 1.803 . . . . 0.0 111.011 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.41 ' O ' ' C ' ' A' ' 53' ' ' THR . 18.3 tm0? -171.78 -59.7 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 110.333 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.41 ' C ' ' O ' ' A' ' 52' ' ' GLN . 54.5 p 37.55 -155.75 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 0.0 110.397 179.96 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.0 t 60.96 144.64 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.527 1.142 . . . . 0.0 110.054 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.422 ' HA ' HD22 ' A' ' 55' ' ' LEU . 1.6 tm? 73.66 -69.77 0.18 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.116 . . . . 0.0 109.316 -179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 109.316 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . 0.412 " H2'" ' C8 ' ' B' ' 494' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 93.372 -8.663 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.597 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.505 -1.85 1 C5'-C4'-O4' 102.386 -4.867 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 019 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.495 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.988 3 C1'-O4'-C4' 116.173 7.304 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.949 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.922 2 O4'-C4'-C3' 91.479 -10.015 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.464 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.031 2 C1'-O4'-C4' 116.901 8.112 . 0.029 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 O4'-C4'-C3' 91.357 -10.102 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.355 -0.609 . . . . 0.0 109.355 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.525 ' O ' HG23 ' A' ' 2' ' ' THR . 7.0 t -173.06 64.19 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.429 1.081 . . . . 0.0 110.385 -179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.2 p -66.4 158.36 5.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.446 1.091 . . . . 0.0 109.312 180.0 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -133.97 174.32 13.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 0.0 109.322 179.962 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -152.11 135.95 16.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.445 1.091 . . . . 0.0 110.008 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -177.22 126.67 1.12 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.469 1.106 . . . . 0.0 111.008 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -168.76 166.79 11.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 0.784 . . . . 0.0 110.301 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.0 mtpt -139.17 90.6 2.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.289 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -126.27 112.61 15.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.308 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -95.99 165.68 12.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.549 1.155 . . . . 0.0 109.306 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 24.9 mtp180 -91.29 166.7 12.78 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 110.32 179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 25.4 mt-30 -133.59 147.48 51.52 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.101 . . . . 0.0 110.289 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -129.38 171.95 19.95 Favored Glycine 0 CA--C 1.529 0.922 0 O-C-N 124.522 1.138 . . . . 0.0 111.02 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -80.76 -79.75 0.88 Allowed Glycine 0 CA--C 1.53 1.011 0 N-CA-C 110.941 -0.864 . . . . 0.0 110.941 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 19.9 tt0 58.78 156.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.457 0.74 . . . . 0.0 110.308 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 9.0 tpp180 -134.83 -57.75 0.82 Allowed 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.552 1.158 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.4 mtp180 -110.86 141.98 43.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.427 1.08 . . . . 0.0 110.31 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.424 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.1 OUTLIER -91.96 68.79 5.36 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 -179.981 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.424 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER 37.84 -148.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 0.0 109.946 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.445 ' O ' ' N ' ' A' ' 22' ' ' ASP . 4.1 mm-40 -94.7 43.13 1.09 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 -179.931 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.571 ' HG ' ' C2 ' ' B' ' 496' ' ' ' A' . 0.1 OUTLIER -39.5 98.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.13 . . . . 0.0 109.371 -179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.445 ' N ' ' O ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -77.09 150.53 35.66 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 109.323 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -64.92 -10.75 31.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 0.0 110.256 -179.95 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.95 26.54 7.0 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 6.4 mt-30 -114.76 117.66 31.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 110.272 -179.905 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.406 ' CB ' ' O ' ' A' ' 31' ' ' GLU . 33.8 t -56.32 135.04 53.88 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.559 1.162 . . . . 0.0 108.286 179.93 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.762 ' HB1' ' C5 ' ' B' ' 496' ' ' ' A' . . . -100.63 20.81 14.4 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.638 ' CE1' " O2'" ' B' ' 494' ' ' ' A' . 25.6 t80 -121.51 -53.03 2.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.521 1.138 . . . . 0.0 111.007 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -109.22 -14.95 14.4 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.441 1.088 . . . . 0.0 108.336 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 93.48 -27.41 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 109.271 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.545 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 12.2 mm-40 -42.42 129.18 3.95 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.538 1.149 . . . . 0.0 110.329 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -95.06 136.02 35.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.249 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.86 -45.39 1.14 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.498 1.124 . . . . 0.0 111.034 179.945 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.44 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.9 p-80 -112.27 155.91 23.28 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.473 0.749 . . . . 0.0 109.556 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m0 -87.82 156.74 19.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.501 1.126 . . . . 0.0 107.987 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.557 ' HB2' ' O6 ' ' B' ' 497' ' ' ' G' . . . -58.58 -37.96 76.89 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 0.0 109.326 179.956 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 56.1 mttt -64.48 -12.52 44.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.527 1.142 . . . . 0.0 109.364 179.933 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -124.89 21.45 8.25 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.506 1.129 . . . . 0.0 109.253 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.44 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -65.37 128.93 94.22 Favored Pre-proline 0 C--N 1.324 -0.536 0 O-C-N 124.535 1.147 . . . . 0.0 108.357 179.957 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 0.36 8.98 Favored 'Trans proline' 0 C--N 1.359 1.096 0 O-C-N 124.491 1.785 . . . . 0.0 110.968 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.3 -18.46 18.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 0.0 109.322 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 495' ' ' ' C' . 1.3 mttt -57.34 153.06 28.89 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.418 1.074 . . . . 0.0 109.309 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 104.64 1.93 Allowed 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.502 1.79 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -162.48 115.32 1.69 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.538 1.149 . . . . 0.0 110.278 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 61.6 176.26 2.12 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.519 1.137 . . . . 0.0 111.017 179.957 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 173.07 59.74 Favored 'Cis proline' 0 C--N 1.361 1.192 0 C-N-CA 120.941 -2.525 . . . . 0.0 111.031 -0.078 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.33 128.15 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.516 1.135 . . . . 0.0 110.256 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -38.22 157.98 0.01 OUTLIER Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.538 1.149 . . . . 0.0 111.058 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 157.33 42.76 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.514 1.797 . . . . 0.0 110.931 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -157.32 96.7 2.04 Favored Pre-proline 0 C--N 1.326 -0.443 0 O-C-N 124.515 1.134 . . . . 0.0 110.341 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 146.38 32.39 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.46 1.768 . . . . 0.0 111.036 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -165.91 142.38 5.19 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.444 1.09 . . . . 0.0 110.339 -179.918 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.482 ' O ' HG23 ' A' ' 53' ' ' THR . 8.8 t -66.82 111.66 3.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.548 1.155 . . . . 0.0 110.441 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 94.7 p -147.36 121.24 9.33 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.135 . . . . 0.0 109.926 -179.931 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -147.47 -64.32 0.27 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.492 1.12 . . . . 0.0 109.26 179.967 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 11.1 tp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.496 1.122 . . . . 0.0 109.337 -179.963 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 493' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.941 2 C1'-O4'-C4' 116.045 7.161 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 494' ' ' ' A' . . . . . 0.638 " O2'" ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.955 1 C5'-C4'-O4' 103.451 -4.107 OUTLIER-EPSILON 0.0 OUTLIER delta 0.0 . . . . . . . . . . 4 4 . 1 . 020 nuclear nobuild full ' B' B ' 495' ' ' ' C' . . . . . 0.616 " H4'" ' C8 ' ' B' ' 496' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 C1'-O4'-C4' 117.161 8.401 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 496' ' ' ' A' . . . . . 0.762 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.982 2 C1'-O4'-C4' 117.29 8.544 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 497' ' ' ' G' . . . . . 0.557 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.923 3 C1'-O4'-C4' 116.795 7.995 . 0.116 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 498' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 C1'-O4'-C4' 115.638 6.709 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_