data_1wwe_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 1wwe _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 . . . . . . . . . . . . . 20.0 m-20 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -65.11 -9.13 20.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -126.57 30.28 5.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -113.43 -179.77 3.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.263 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -119.43 132.02 55.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 108.297 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.4 37.42 1.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -132.05 -52.79 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.951 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.554 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.5 p -109.71 -22.06 12.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.554 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.61 24.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.437 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 10.5 tp10 -82.28 156.73 24.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -115.56 113.67 23.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.363 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.46 -53.05 0.66 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.535 1.147 . . . . 0.0 110.954 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.422 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 5.9 p-80 -100.51 165.73 11.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 109.598 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -101.06 162.08 13.14 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.07 -38.83 80.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.46 -8.4 46.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -126.12 17.25 7.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.81 130.49 91.67 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 108.319 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.41 8.95 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.48 1.779 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -105.8 11.27 32.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.3 mmm180 -65.72 -9.04 24.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.57 1.169 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -126.53 28.35 5.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.318 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -112.97 -177.7 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.22 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -114.82 137.18 52.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 108.33 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -107.34 39.6 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.274 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.533 ' CE2' ' HG2' ' A' ' 42' ' ' LYS . 1.5 t80 -136.76 -51.12 0.67 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -106.07 -23.7 12.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.12 26.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -179.93 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.427 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 25.7 tt0 -88.15 167.95 13.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.427 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -127.0 120.59 29.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.28 -38.29 1.78 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.534 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -117.35 161.81 18.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 0.0 109.615 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -96.96 160.46 14.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 108.043 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.96 -42.2 79.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -62.69 -13.61 34.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.58 1.175 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -124.42 24.41 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.534 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.7 t -68.07 126.8 93.08 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 108.379 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.66 8.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -97.19 -19.59 18.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . 0.533 ' HG2' ' CE2' ' A' ' 28' ' ' TYR . 4.9 mmtm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -64.71 -10.52 27.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.361 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.69 29.18 4.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.587 1.179 . . . . 0.0 109.272 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -118.32 123.87 46.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.166 . . . . 0.0 110.353 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.9 t -59.44 132.5 54.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.167 . . . . 0.0 108.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.11 37.14 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.8 t80 -132.44 -50.51 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.037 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.4 p -108.32 -23.24 11.99 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.472 1.108 . . . . 0.0 108.343 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.541 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.81 26.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.214 179.888 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.522 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 6.3 mm-40 -101.09 130.01 47.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.327 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.48 135.72 33.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.81 -33.7 2.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.524 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.2 p-80 -128.81 162.52 27.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 0.759 . . . . 0.0 109.641 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -96.41 160.23 14.52 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.58 -35.47 74.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.5 mttm -68.45 -8.93 45.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 0.0 109.365 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.1 20.71 5.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.524 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -64.16 131.84 95.12 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 108.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.58 8.73 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.428 1.752 . . . . 0.0 111.002 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 55.0 tttp -96.7 -19.37 19.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.939 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 41.5 m-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -12.74 19.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.28 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 49.0 p-10 -119.66 33.51 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HG3' ' CD ' ' A' ' 32' ' ' LYS . 1.4 mt-30 -115.99 176.66 4.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.276 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.7 t -113.83 132.96 55.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.46 37.77 1.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.365 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.464 ' CE2' ' CG ' ' A' ' 42' ' ' LYS . 4.5 t80 -133.06 -50.29 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.131 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.53 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -109.01 -22.15 12.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 108.249 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.4 OUTLIER 91.23 25.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.529 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.9 mm-40 -80.51 -177.66 6.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.415 ' CD ' ' HG3' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -139.71 116.78 11.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.313 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.26 -50.71 0.86 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 10.4 p-80 -100.4 160.94 13.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 0.744 . . . . 0.0 109.647 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m0 -95.6 162.7 13.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 108.012 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.58 -39.91 77.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.264 -179.901 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.99 -14.2 62.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -118.58 16.4 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -61.69 123.67 78.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.421 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.1 9.3 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.532 1.807 . . . . 0.0 110.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.88 -18.16 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . 0.464 ' CG ' ' CE2' ' A' ' 28' ' ' TYR . 10.8 mttt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -67.71 -7.22 25.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.232 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -124.26 24.89 7.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 23.1 mt-30 -112.12 175.83 5.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.9 t -107.21 134.67 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 108.3 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.07 38.34 1.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -133.83 -52.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.34 -18.3 13.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 108.245 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.45 22.93 0.04 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.571 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 6.1 tp10 -85.26 131.96 34.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -93.0 119.71 32.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.09 -51.16 0.77 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.564 1.165 . . . . 0.0 110.93 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.8 p-80 -105.72 159.45 15.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 0.0 109.627 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -93.96 162.38 13.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 107.937 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.35 -43.31 83.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.2 mmtm -66.36 -11.03 48.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.89 9.37 11.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.502 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.84 126.86 88.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 108.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.22 9.17 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.467 1.772 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -95.06 -19.75 19.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 -179.976 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.462 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 mmt180 -64.86 -10.29 27.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.5 p30 -131.41 29.58 4.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.416 1.072 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.462 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.2 tt0 -118.38 117.53 29.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.572 1.17 . . . . 0.0 110.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -61.62 133.88 56.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 108.321 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.04 34.9 2.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.5 t80 -131.47 -60.32 0.94 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.5 p -95.34 -30.56 13.87 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.526 1.141 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.14 29.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.482 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -109.4 129.46 55.54 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.462 1.101 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.23 141.76 29.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.359 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.31 -35.06 2.67 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.557 1.16 . . . . 0.0 110.985 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.1 p-80 -127.26 170.52 12.36 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.495 0.762 . . . . 0.0 109.594 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m0 -103.08 158.17 16.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.046 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.73 -37.58 73.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 30.2 mttm -63.91 -16.24 60.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -125.28 29.11 6.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.6 t -68.62 132.09 91.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.563 1.165 . . . . 0.0 108.305 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.7 Cg_endo -74.99 0.8 8.46 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.517 1.799 . . . . 0.0 111.034 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.83 -18.96 17.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.944 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.5 tpt180 -65.72 -12.91 57.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.348 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -127.3 24.63 6.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -108.4 119.25 38.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.273 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.8 t -53.87 130.27 36.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 108.352 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.83 36.18 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.5 t80 -131.03 -51.1 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.9 p -108.41 -22.84 12.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.554 1.159 . . . . 0.0 108.258 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.58 27.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.499 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 42.2 mt-10 -103.15 123.46 46.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -82.92 136.69 34.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.87 -24.09 4.89 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.514 1.134 . . . . 0.0 111.046 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.485 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 16.3 p-80 -139.87 155.51 47.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 0.78 . . . . 0.0 109.648 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.79 160.89 17.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 107.992 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.13 -34.49 73.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 109.239 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp -68.76 -9.02 48.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -127.06 19.29 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.918 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.485 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -64.64 131.68 95.19 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.079 . . . . 0.0 108.311 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.809 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -93.07 -20.31 20.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 179.962 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.388 -0.597 . . . . 0.0 109.388 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.78 -11.95 21.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.4 p30 -121.38 32.55 5.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.168 . . . . 0.0 109.32 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.451 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -106.06 176.59 5.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.3 t -120.11 126.09 49.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 108.331 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.54 34.59 1.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 -179.925 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.0 t80 -128.16 -54.78 1.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 111.058 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -106.52 -24.3 12.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.426 1.079 . . . . 0.0 108.375 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.53 25.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.533 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.3 tm-20 -91.5 165.9 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.456 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 3.8 mtpt -123.31 129.41 51.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.0 -28.06 4.19 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.47 1.106 . . . . 0.0 110.969 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.585 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.6 p-80 -129.47 162.58 27.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 109.631 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -97.76 159.31 15.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.167 . . . . 0.0 107.949 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.51 -35.41 74.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -68.7 -8.68 44.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -129.57 18.08 5.8 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.563 1.164 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.585 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -58.79 132.16 86.32 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.435 1.085 . . . . 0.0 108.252 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.08 0.77 8.54 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.407 1.74 . . . . 0.0 111.019 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -93.42 -20.68 20.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.568 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 22.5 mttt . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.955 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.4 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -63.68 -11.2 23.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 110.301 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -127.66 31.77 5.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 109.273 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HG3' ' CB ' ' A' ' 32' ' ' LYS . 2.3 tt0 -114.54 178.11 4.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.6 t -109.38 130.22 55.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 108.369 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.23 36.31 2.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -130.49 -51.46 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 0.0 110.959 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.545 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -108.31 -22.83 12.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 91.18 26.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.59 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.4 OUTLIER -95.67 136.0 36.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 110.308 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.465 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -94.36 128.37 40.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.47 -44.07 1.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.59 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.9 p-80 -116.31 157.65 24.65 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 0.73 . . . . 0.0 109.62 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m95 -92.45 161.14 14.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 108.019 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.77 -34.07 72.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.143 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.7 -9.48 44.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.483 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.76 23.59 5.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.526 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.4 t -66.66 131.78 94.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 108.299 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.553 1.817 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 31.7 tttp -92.13 -19.97 21.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 15.7 mttt . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -65.44 -9.44 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.332 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -125.87 29.52 5.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 1.08 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -114.92 -178.87 3.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.16 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -113.86 135.1 54.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 108.25 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.62 37.51 2.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.515 ' CE1' ' CE ' ' A' ' 42' ' ' LYS . 4.5 t80 -133.73 -55.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.3 p -100.65 -29.63 12.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.65 28.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.452 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.4 tm-20 -94.3 172.68 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.579 1.174 . . . . 0.0 110.298 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 15.2 pttp -128.75 129.08 45.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.34 -35.27 2.62 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.4 p-80 -121.43 160.78 23.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 0.797 . . . . 0.0 109.608 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -97.35 161.08 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 107.944 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.6 -36.96 74.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.64 -12.48 46.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -130.42 30.48 4.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.9 t -69.82 128.47 91.86 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 108.29 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.436 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 0.52 8.78 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -110.37 12.32 23.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . 0.515 ' CE ' ' CE1' ' A' ' 28' ' ' TYR . 5.6 mmtp . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.469 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.5 t0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.1 mmm180 -67.49 -7.51 26.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -132.32 23.03 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.469 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -113.53 125.0 53.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.296 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -56.57 129.46 40.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 108.295 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.88 35.62 1.99 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 13.0 t80 -129.86 -52.07 1.14 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.547 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -108.22 -23.63 11.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.298 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.547 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 90.96 27.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.505 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.0 mt-10 -99.82 121.02 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.335 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -79.0 136.29 37.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.61 -43.4 1.32 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 0.0 111.049 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.49 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.4 p-80 -119.18 155.86 30.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 0.723 . . . . 0.0 109.573 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -90.39 162.03 15.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 108.031 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.75 -35.01 73.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.259 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.63 -9.85 46.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -128.54 23.47 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.49 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.5 t -68.35 127.9 93.19 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -14.71 20.97 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.465 1.771 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.09 -12.36 59.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 66.8 mttt . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.5 t0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -65.94 -8.97 25.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -125.95 28.56 6.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 31.0 mt-30 -107.73 -175.46 2.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.6 t -118.23 138.09 52.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.448 1.092 . . . . 0.0 108.333 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.79 39.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.562 ' CE2' ' HE2' ' A' ' 41' ' ' LYS . 1.5 t80 -136.35 -52.13 0.71 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -110.0 -22.07 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 108.266 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 90.9 24.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.46 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 31.0 tp10 -82.01 156.26 24.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 110.271 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -115.81 116.14 27.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.59 -40.84 1.45 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.46 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.5 p-80 -114.37 159.65 20.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 0.812 . . . . 0.0 109.567 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -96.43 163.9 12.86 Favored 'General case' 0 C--N 1.326 -0.425 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.44 -40.02 81.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 0.0 109.361 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -67.9 -10.03 49.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.73 20.45 8.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.6 t -72.86 126.51 90.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 108.297 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.26 9.13 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.423 1.749 . . . . 0.0 110.969 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.562 ' HE2' ' CE2' ' A' ' 28' ' ' TYR . 6.7 ttpt -85.16 -19.73 31.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . 0.547 ' HG3' ' CE2' ' A' ' 28' ' ' TYR . 26.8 mttt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.9 t0 . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -67.38 -7.35 24.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.247 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -125.13 25.82 7.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 23.0 mt-30 -111.03 174.82 5.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.921 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 38.3 t -111.03 134.93 52.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 108.25 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.94 38.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -134.24 -53.61 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 111.02 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.9 p -109.46 -21.13 12.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.414 1.071 . . . . 0.0 108.264 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.27 23.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.447 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.9 tm-20 -80.49 155.42 27.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.352 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.44 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 6.5 tttt -114.21 115.87 28.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.17 -47.87 0.91 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.556 1.16 . . . . 0.0 110.997 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.7 p-80 -106.54 165.11 11.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 0.753 . . . . 0.0 109.556 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m0 -101.77 165.41 11.22 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -55.85 -48.79 74.87 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' A' ' 38' ' ' ASP . 0.0 OUTLIER -63.46 -13.54 41.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . 0.421 ' N ' ' HD2' ' A' ' 37' ' ' LYS . 3.3 t0 -117.19 15.61 14.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.431 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -69.29 122.95 87.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.93 0.11 9.27 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.491 1.785 . . . . 0.0 111.047 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -85.75 -18.98 31.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 33.1 mttt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.983 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.407 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -10.59 25.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 32.1 p-10 -133.02 30.18 4.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.421 1.076 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.407 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 25.1 tt0 -119.44 125.09 48.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.1 t -59.67 132.25 53.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 108.254 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.68 35.1 2.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.582 1.176 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.5 t80 -131.02 -59.31 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 111.081 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.9 p -96.66 -29.69 13.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 108.348 179.922 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.24 28.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.473 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.6 tt0 -103.07 132.75 49.1 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.472 1.108 . . . . 0.0 110.337 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.35 134.15 34.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.15 -39.54 1.74 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.551 1.157 . . . . 0.0 110.97 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.517 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.2 p-80 -122.35 160.04 26.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 0.757 . . . . 0.0 109.534 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -95.1 161.16 14.24 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.05 -35.43 73.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.923 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.17 -12.07 47.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -129.39 29.03 5.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.517 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -71.01 131.73 87.07 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 108.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 0.58 8.72 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 29.8 tttp -95.36 -18.55 20.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.249 -179.991 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.443 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 2.9 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.1 tpt180 -65.0 -10.5 30.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -132.43 28.52 4.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.443 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -120.52 129.1 53.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.319 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.414 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 40.1 t -59.56 129.11 40.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 108.242 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.54 36.25 1.81 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.3 t80 -130.82 -52.24 1.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 111.019 179.919 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.553 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -108.01 -23.52 11.97 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.601 1.188 . . . . 0.0 108.279 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.553 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 91.56 26.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.345 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.541 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -93.93 118.79 31.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.1 tttt -78.03 124.58 28.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.55 -54.0 0.72 Allowed Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.511 1.132 . . . . 0.0 111.061 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.435 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 8.6 p-80 -106.69 158.22 17.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 0.721 . . . . 0.0 109.603 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -92.92 160.43 14.91 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.414 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.64 -34.9 73.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -10.17 40.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -130.36 28.57 4.95 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -75.14 131.56 78.26 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 108.311 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.535 1.808 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.43 -20.85 22.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.8 mttt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.227 -179.935 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.99 -8.13 27.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -131.76 24.47 4.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -105.4 116.23 31.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.351 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.1 t -51.88 131.4 30.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 36.59 2.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.4 t80 -133.45 -55.05 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.963 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.537 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 32.1 p -106.01 -7.65 17.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.248 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 74.82 24.52 1.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.603 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.0 tt0 -91.56 124.97 36.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.369 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.86 119.77 31.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.09 -23.77 2.25 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.558 1.161 . . . . 0.0 110.965 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.603 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 18.7 p-80 -137.85 158.25 44.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.601 0.824 . . . . 0.0 109.625 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.63 157.22 18.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 107.969 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.27 -33.62 69.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.9 mtmt -66.73 -19.51 65.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.47 20.66 14.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.506 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -64.33 128.93 93.81 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 0.0 108.336 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 0.37 8.99 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.48 1.779 . . . . 0.0 110.969 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -97.26 -19.11 18.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.1 mttt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.442 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -64.89 -10.45 28.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.34 29.58 5.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 8.8 tt0 -119.94 117.45 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -61.88 136.14 57.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.554 1.159 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.05 36.53 2.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 7.4 t80 -133.24 -56.68 0.91 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.615 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -98.77 -32.48 11.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 108.337 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.615 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 98.37 29.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.589 1.181 . . . . 0.0 109.278 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.469 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.2 tm-20 -111.63 128.92 56.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.112 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.59 144.92 28.32 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.339 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.25 -33.02 3.6 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.6 p-80 -129.24 169.54 14.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 0.75 . . . . 0.0 109.583 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.3 m0 -102.05 158.18 16.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 107.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.67 -36.13 71.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.1 mtmm -65.58 -17.67 64.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -122.02 25.71 8.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.57 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.5 t -65.86 132.1 94.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.439 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.76 8.51 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.593 1.838 . . . . 0.0 110.971 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.82 -19.84 19.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.2 mttt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.419 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.96 -12.23 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.244 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -126.33 34.86 4.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.419 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -111.93 -178.63 3.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.355 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.1 t -118.38 133.65 55.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 108.332 179.91 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.97 37.78 1.98 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -133.06 -52.17 0.9 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.383 1.052 . . . . 0.0 111.051 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.77 -17.05 13.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 86.66 23.05 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.529 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 16.4 tp10 -79.78 154.94 28.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.434 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -115.04 115.14 26.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.97 -49.44 0.83 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.461 1.101 . . . . 0.0 110.999 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.529 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 5.2 p-80 -104.85 160.4 15.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 0.777 . . . . 0.0 109.564 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.46 162.83 13.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.58 -38.79 75.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.78 -15.61 63.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -116.64 14.16 15.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.1 t -64.06 122.3 76.6 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.21 9.19 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.497 1.788 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.32 -19.83 20.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.7 mttt . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.58 1.175 . . . . 0.0 109.225 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 12.2 t0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.4 mmm180 -68.36 -6.11 22.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.343 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -129.98 22.9 5.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -105.05 -176.69 3.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -120.02 129.07 54.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.259 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.28 35.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.521 ' CZ ' ' HG3' ' A' ' 42' ' ' LYS . 10.8 t80 -129.82 -54.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.484 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.8 p -108.32 -15.24 14.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 108.258 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.45 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 2.6 mmtt 83.63 24.18 0.13 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.275 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.573 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.1 tt0 -88.0 150.98 23.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.287 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.52 125.02 53.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.95 -27.96 3.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.995 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.2 p-80 -130.07 163.85 25.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 0.771 . . . . 0.0 109.577 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -97.73 161.65 13.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 108.021 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -42.08 82.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.558 1.161 . . . . 0.0 109.331 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 mtmt -67.2 -10.31 49.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -121.94 14.29 10.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.231 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.573 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -63.29 131.35 94.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 108.286 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 0.62 8.7 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.455 1.766 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 26.7 tttp -111.56 15.0 21.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.241 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . 0.521 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.456 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.6 -7.99 24.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.325 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -128.94 27.12 5.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.456 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 8.4 mt-30 -108.61 178.38 4.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.561 1.163 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.7 t -109.64 135.16 51.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.327 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.78 37.8 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.236 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.5 t80 -134.75 -56.93 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -98.39 -27.6 14.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 108.31 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.9 tptm 92.8 29.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 10.4 mt-10 -105.56 146.28 29.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.51 138.67 38.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.88 -20.63 5.99 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.575 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 31.3 p-80 -142.41 164.18 30.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 0.741 . . . . 0.0 109.59 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.09 162.93 12.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.049 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.93 -37.36 76.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -66.53 -10.93 49.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -128.35 26.64 5.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.575 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.7 t -68.51 129.63 92.55 Favored Pre-proline 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.468 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.05 0.56 8.78 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.484 1.781 . . . . 0.0 110.982 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -99.63 -18.87 17.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 -179.976 . . . . . . . . 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 . . . . . . . . . . . . . 9.8 t -103.89 136.28 43.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 14.4 p -150.41 116.37 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 77.3 t -139.46 140.0 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.345 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.2 m -89.89 119.63 30.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.013 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.12 -128.77 0.16 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.492 1.12 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.6 pm0 -109.33 161.69 15.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.91 154.7 50.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -125.53 -59.21 1.38 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -118.08 94.88 4.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.08 160.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -106.66 167.92 9.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 153.03 59.35 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -67.45 125.71 24.0 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -167.66 99.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 0.771 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.96 85.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.94 130.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 110.285 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.2 OUTLIER -138.92 40.58 2.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 64.14 -77.48 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.029 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -168.63 31.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -40.98 105.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.404 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 20.0 m-20 -79.84 154.33 28.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.503 ' NH2' ' C4 ' ' B' ' 522' ' ' ' C' . 0.6 OUTLIER -65.11 -9.13 20.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -126.57 30.28 5.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -113.43 -179.77 3.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.263 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -119.43 132.02 55.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 108.297 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.4 37.42 1.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.596 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 3.2 t80 -132.05 -52.79 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.951 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.554 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.5 p -109.71 -22.06 12.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.554 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.61 24.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.437 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 10.5 tp10 -82.28 156.73 24.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -115.56 113.67 23.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.363 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.46 -53.05 0.66 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.535 1.147 . . . . 0.0 110.954 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.422 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 5.9 p-80 -100.51 165.73 11.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 109.598 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -101.06 162.08 13.14 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.507 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.07 -38.83 80.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.46 -8.4 46.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -126.12 17.25 7.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.81 130.49 91.67 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 108.319 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.41 8.95 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.48 1.779 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -105.8 11.27 32.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mttt -73.45 153.42 89.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 55.8 4.03 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.503 1.791 . . . . 0.0 111.007 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -134.0 140.92 47.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 60.92 176.9 1.8 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -35.57 2.88 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 121.014 -2.494 . . . . 0.0 110.982 0.024 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -146.38 117.4 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.302 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 125.46 81.61 0.45 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 89.33 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.486 1.782 . . . . 0.0 111.025 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.17 96.71 0.75 Allowed Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -172.99 1.41 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 6.5 tp60 45.18 88.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 14.9 m -68.23 152.57 45.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.439 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.45 -54.4 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 110.009 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.2 tt -88.96 144.6 26.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.552 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.994 2 O4'-C4'-C3' 91.478 -10.016 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.596 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.941 1 O4'-C4'-C3' 90.454 -10.747 . 0.021 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.472 ' OP2' " C5'" ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 117.093 8.325 . 0.01 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.958 1 O4'-C4'-C3' 90.134 -10.976 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.507 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.985 2 O4'-C4'-C3' 94.032 -8.191 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . 0.503 ' C4 ' ' NH2' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.875 2 O4'-C4'-C3' 90.941 -10.399 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 O4'-C4'-C3' 92.438 -9.33 . 0.0 OUTLIER '7D dist 1a' 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 1.453 -0.307 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -152.25 117.92 5.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 72.7 t -151.75 138.48 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -124.78 140.38 48.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.5 p -152.64 145.62 24.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.0 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -164.88 167.84 38.81 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.546 1.154 . . . . 0.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 14.5 mm-40 -89.36 136.63 32.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 0.748 . . . . 0.0 110.281 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -168.29 121.47 0.87 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.0 pt20 -116.07 168.93 9.65 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.453 1.096 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.6 m-20 -118.85 169.3 9.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.3 mmt85 -151.24 -55.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -84.96 101.26 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.259 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 44.35 -160.84 0.09 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 111.006 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.87 103.1 0.2 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.459 ' O ' ' CZ ' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -142.4 -58.52 0.45 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.584 0.814 . . . . 0.0 110.286 -179.959 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.459 ' CZ ' ' O ' ' A' ' 15' ' ' GLU . 0.1 OUTLIER -130.36 107.87 9.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.167 . . . . 0.0 110.293 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -112.53 116.56 30.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.132 . . . . 0.0 110.316 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' GLN . 8.0 mtm180 -125.85 56.62 1.39 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.515 1.134 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.7 m 62.81 -79.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.418 1.073 . . . . 0.0 109.976 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.3 tt0 -160.8 34.42 0.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.337 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.436 ' O ' ' CD1' ' A' ' 21' ' ' LEU . 0.9 OUTLIER -83.36 106.03 14.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 109.288 -179.926 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.43 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 6.5 m-20 -70.45 159.71 33.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.3 mmm180 -65.72 -9.04 24.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.57 1.169 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -126.53 28.35 5.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.318 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -112.97 -177.7 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.22 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -114.82 137.18 52.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 108.33 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -107.34 39.6 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.274 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 1.5 t80 -136.76 -51.12 0.67 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -106.07 -23.7 12.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.12 26.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -179.93 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.427 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 25.7 tt0 -88.15 167.95 13.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.427 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -127.0 120.59 29.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.28 -38.29 1.78 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.534 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -117.35 161.81 18.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 0.0 109.615 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -96.96 160.46 14.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 108.043 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.502 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -56.96 -42.2 79.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -62.69 -13.61 34.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.58 1.175 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -124.42 24.41 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.534 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.7 t -68.07 126.8 93.08 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 108.379 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.66 8.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -97.19 -19.59 18.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.533 ' HG2' ' CE2' ' A' ' 28' ' ' TYR . 4.9 mmtm -50.11 106.43 0.64 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 119.0 5.48 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.045 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -50.73 133.2 26.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.425 1.078 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 135.77 -178.38 18.73 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.482 1.114 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 154.88 99.93 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 120.979 -2.509 . . . . 0.0 111.025 -0.04 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.2 mmt180 -94.81 81.6 3.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.092 . . . . 0.0 110.313 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 96.49 -162.1 22.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 145.04 30.9 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.515 1.797 . . . . 0.0 110.974 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 12.4 mtm180 -116.63 87.05 19.9 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.169 . . . . 0.0 110.255 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -57.99 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.799 . . . . 0.0 110.977 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.46 ' O ' ' C ' ' A' ' 53' ' ' THR . 2.8 tt0 -175.96 -53.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.506 ' O ' ' CG2' ' A' ' 53' ' ' THR . 4.8 t 33.57 48.78 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 110.432 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.3 m 58.51 160.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.915 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 10.4 mp 65.87 111.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 109.269 179.96 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.409 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.962 2 O4'-C4'-C3' 91.358 -10.101 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.004 3 O4'-C4'-C3' 91.333 -10.12 . 0.071 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.402 ' C6 ' ' HE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 C1'-O4'-C4' 117.247 8.497 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.506 " C2'" ' OP1' ' B' ' 521' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.503 -2.029 2 O4'-C4'-C3' 91.004 -10.354 . 0.062 9a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.506 ' OP1' " C2'" ' B' ' 520' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.195 -10.218 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.875 2 O4'-C4'-C3' 91.866 -9.738 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.962 2 O4'-C4'-C3' 91.624 -9.912 . 0.0 OUTLIER '7D dist 9a' 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 -0.339 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 70.5 p -117.24 159.06 23.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.135 . . . . 0.0 110.423 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.403 ' O ' ' C ' ' A' ' 4' ' ' VAL . 70.2 t -89.77 98.77 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.403 ' C ' ' O ' ' A' ' 3' ' ' VAL . 21.4 m 40.48 62.85 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.241 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.4 m -136.37 164.97 26.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.554 1.159 . . . . 0.0 110.029 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 153.18 -115.71 0.69 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.432 1.083 . . . . 0.0 111.022 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -92.05 150.86 20.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 0.779 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -64.7 0.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.341 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.4 tt0 -177.19 91.53 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.97 122.72 8.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.56 98.11 2.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.43 1.081 . . . . 0.0 110.332 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.2 tt0 53.53 93.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.606 1.191 . . . . 0.0 110.349 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -138.78 76.63 0.34 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.465 1.103 . . . . 0.0 111.071 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.32 162.4 12.78 Favored Glycine 0 CA--C 1.529 0.967 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -130.29 104.23 7.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -174.2 100.6 0.1 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.122 . . . . 0.0 110.258 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.434 ' C ' ' N ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -79.88 91.33 5.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.411 ' NH2' " H1'" ' B' ' 520' ' ' ' U' . 3.8 mtm180 39.81 29.44 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.208 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.434 ' N ' ' C ' ' A' ' 17' ' ' ARG . 0.1 OUTLIER -38.81 -51.62 1.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.023 179.957 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -129.61 44.23 3.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.46 ' CD2' ' O ' ' A' ' 25' ' ' GLN . 1.0 OUTLIER -106.24 85.01 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER -68.09 162.93 23.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -64.71 -10.52 27.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.361 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.69 29.18 4.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.587 1.179 . . . . 0.0 109.272 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -118.32 123.87 46.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.166 . . . . 0.0 110.353 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.9 t -59.44 132.5 54.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.167 . . . . 0.0 108.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.11 37.14 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 4.8 t80 -132.44 -50.51 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.037 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.4 p -108.32 -23.24 11.99 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.472 1.108 . . . . 0.0 108.343 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.541 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.81 26.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.214 179.888 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.522 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 6.3 mm-40 -101.09 130.01 47.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.327 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.48 135.72 33.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.81 -33.7 2.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.524 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.2 p-80 -128.81 162.52 27.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 0.759 . . . . 0.0 109.641 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.5 ' CH2' ' C5 ' ' B' ' 522' ' ' ' C' . 4.2 m0 -96.41 160.23 14.52 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.437 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.58 -35.47 74.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.5 mttm -68.45 -8.93 45.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 0.0 109.365 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.1 20.71 5.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.524 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -64.16 131.84 95.12 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 108.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.58 8.73 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.428 1.752 . . . . 0.0 111.002 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.439 ' NZ ' ' O4 ' ' B' ' 517' ' ' ' U' . 55.0 tttp -96.7 -19.37 19.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 12.5 mttt -58.67 110.3 2.51 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -55.96 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.531 1.806 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.8 139.92 32.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 130.47 -178.4 17.64 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.542 1.151 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 159.41 98.01 Favored 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 120.961 -2.516 . . . . 0.0 111.009 -0.061 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.51 127.48 34.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.337 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -72.36 -156.87 3.22 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.458 1.099 . . . . 0.0 110.97 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 112.7 3.62 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . 0.454 ' CG ' ' HD2' ' A' ' 51' ' ' PRO . 7.1 ttp180 -120.69 144.04 37.83 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.454 ' HD2' ' CG ' ' A' ' 50' ' ' ARG . 18.4 Cg_endo -74.99 100.29 1.34 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.545 1.813 . . . . 0.0 111.027 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 4.3 mm100 -126.68 142.7 51.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 21.5 m -128.27 109.7 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.414 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -122.08 132.87 54.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.938 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 mt -136.66 166.25 24.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.243 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.558 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 C1'-O4'-C4' 117.198 8.442 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.93 1 O4'-C4'-C3' 90.954 -10.39 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 C1'-O4'-C4' 117.157 8.397 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.539 " O5'" ' C2 ' ' B' ' 520' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.957 0 C3'-C2'-O2' 102.687 -3.66 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.447 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 O4'-C4'-C3' 91.365 -10.097 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . 0.5 ' C5 ' ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 91.4 -10.072 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.012 3 C1'-O4'-C4' 117.088 8.32 . 0.01 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 1.452 -0.363 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.7 m -137.38 142.3 41.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.336 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.6 m -136.62 132.57 48.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.9 p -169.17 126.72 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.6 p -143.53 153.35 42.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 109.968 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -122.7 134.78 9.79 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.442 1.089 . . . . 0.0 111.007 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -132.63 152.6 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.753 . . . . 0.0 110.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.8 pttm -156.49 155.38 31.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.142 . . . . 0.0 109.257 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.9 tm0? -165.45 110.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.269 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.4 t70 -157.82 140.25 14.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.86 136.74 46.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -88.0 154.41 20.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.285 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 130.51 61.47 0.1 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.422 1.076 . . . . 0.0 110.956 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -91.14 105.12 3.24 Favored Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.054 -0.818 . . . . 0.0 111.054 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -102.26 -61.94 1.33 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 0.767 . . . . 0.0 110.358 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 67.77 114.94 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 110.249 179.915 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.582 ' O ' ' C2 ' ' B' ' 520' ' ' ' U' . 8.7 ttt-85 177.88 129.05 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.369 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 20' ' ' GLN . 49.1 mtm180 -149.71 65.06 0.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.47 97.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.017 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' ARG . 7.2 mt-30 38.85 53.91 2.0 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 110.318 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.554 HD21 ' C2 ' ' B' ' 521' ' ' ' G' . 0.4 OUTLIER -88.61 105.92 17.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 41.5 m-20 -76.6 144.87 39.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -12.74 19.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.28 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 49.0 p-10 -119.66 33.51 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HG3' ' CD ' ' A' ' 32' ' ' LYS . 1.4 mt-30 -115.99 176.66 4.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.276 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.7 t -113.83 132.96 55.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.46 37.77 1.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.365 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.505 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -133.06 -50.29 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.131 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.53 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -109.01 -22.15 12.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 108.249 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.4 OUTLIER 91.23 25.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.529 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.9 mm-40 -80.51 -177.66 6.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.415 ' CD ' ' HG3' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -139.71 116.78 11.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.313 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.26 -50.71 0.86 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 10.4 p-80 -100.4 160.94 13.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 0.744 . . . . 0.0 109.647 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m0 -95.6 162.7 13.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 108.012 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.5 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.58 -39.91 77.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.264 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.99 -14.2 62.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -118.58 16.4 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -61.69 123.67 78.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.421 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.1 9.3 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.532 1.807 . . . . 0.0 110.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.88 -18.16 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.464 ' CG ' ' CE2' ' A' ' 28' ' ' TYR . 10.8 mttt -57.19 153.43 25.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 120.28 6.0 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.493 1.786 . . . . 0.0 111.061 179.937 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -100.27 75.81 1.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 75.35 176.3 38.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.549 1.156 . . . . 0.0 110.998 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 142.16 73.92 Favored 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 120.975 -2.511 . . . . 0.0 111.066 -0.125 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.0 ttp180 -83.29 119.6 24.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.12 97.28 0.11 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.488 1.118 . . . . 0.0 110.972 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 85.8 1.49 Allowed 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.454 1.765 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -51.19 106.85 0.7 Allowed Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.601 1.188 . . . . 0.0 110.317 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -43.49 0.39 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.439 1.757 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 43.46 76.7 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.417 HG23 ' N ' ' A' ' 54' ' ' SER . 5.4 t -108.18 -49.72 3.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.361 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.417 ' N ' HG23 ' A' ' 53' ' ' THR . 0.2 OUTLIER -140.04 83.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.981 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 179.07 178.87 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 7.1 mp . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 -179.987 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.569 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 C1'-O4'-C4' 116.77 7.967 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.569 ' C6 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.963 1 O4'-C4'-C3' 90.655 -10.604 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.4 ' C5 ' ' HE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.505 -1.86 2 C1'-O4'-C4' 116.968 8.187 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.582 ' C2 ' ' O ' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.966 3 O4'-C4'-C3' 91.501 -9.999 . 0.03 3g . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.554 ' C2 ' HD21 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 117.265 8.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.949 2 O4'-C4'-C3' 91.302 -10.141 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 O4'-C4'-C3' 91.518 -9.987 . 0.143 3d . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 69.3 p 46.66 -172.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 52.2 t -141.42 145.2 25.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.326 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.6 m -92.46 170.05 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 73.6 p -178.05 121.2 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.977 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -125.11 167.68 17.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -141.08 134.84 30.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.753 . . . . 0.0 110.201 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.62 161.71 21.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 109.222 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.9 pt20 -83.99 156.35 22.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -64.39 129.18 38.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.92 116.19 24.82 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.6 pm0 -45.32 149.53 0.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 110.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -126.92 -115.38 1.94 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -101.73 -165.89 27.19 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.608 0.828 . . . . 0.0 111.045 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -160.43 128.39 4.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.575 0.809 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 29.0 mtt180 -109.06 164.74 12.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -79.38 74.2 6.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.284 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ptt85 -175.9 50.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.92 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 60.6 p -44.0 111.27 0.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.98 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER 38.9 52.7 1.97 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.6 tm? -122.38 97.38 5.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.443 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 6.5 m-20 -74.18 165.29 25.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -67.71 -7.22 25.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.232 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -124.26 24.89 7.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 23.1 mt-30 -112.12 175.83 5.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.9 t -107.21 134.67 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 108.3 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' O ' " C4'" ' B' ' 519' ' ' ' U' . . . -104.07 38.34 1.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C4 ' ' B' ' 518' ' ' ' U' . 1.8 t80 -133.83 -52.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.98 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.34 -18.3 13.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 108.245 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.45 22.93 0.04 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.571 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 6.1 tp10 -85.26 131.96 34.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -93.0 119.71 32.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.09 -51.16 0.77 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.564 1.165 . . . . 0.0 110.93 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.8 p-80 -105.72 159.45 15.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 0.0 109.627 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -93.96 162.38 13.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 107.937 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.502 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.35 -43.31 83.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.2 mmtm -66.36 -11.03 48.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.89 9.37 11.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.502 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.84 126.86 88.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 108.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.22 9.17 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.467 1.772 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -95.06 -19.75 19.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -50.71 106.79 0.69 Allowed Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 169.58 22.3 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.46 1.769 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -45.65 146.3 1.14 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 150.4 176.09 23.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 -43.07 0.73 Allowed 'Cis proline' 0 C--N 1.358 1.074 0 C-N-CA 121.027 -2.489 . . . . 0.0 111.003 0.01 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.29 124.34 42.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -136.71 -145.66 5.04 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.439 1.087 . . . . 0.0 110.992 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 86.43 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.468 1.773 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . 0.431 ' NH1' ' HB3' ' A' ' 50' ' ' ARG . 0.2 OUTLIER -149.73 94.83 3.79 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 127.68 10.89 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.487 1.782 . . . . 0.0 111.04 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -70.14 -61.39 1.79 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.291 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 34.7 p 42.35 62.26 1.74 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.1 t -104.78 -58.41 1.89 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.137 . . . . 0.0 109.98 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -154.18 99.3 2.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 tp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.356 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.48 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.022 1 O4'-C4'-C3' 90.844 -10.469 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.598 ' C4 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.939 1 O4'-C4'-C3' 90.875 -10.446 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.444 " C4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.932 2 C1'-O4'-C4' 117.003 8.225 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.878 2 O4'-C4'-C3' 92.432 -9.335 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.502 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.938 1 O4'-C4'-C3' 90.1 -11.0 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.049 2 O4'-C4'-C3' 91.854 -9.747 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . 0.602 " O5'" ' C2 ' ' B' ' 523' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.0 0 C3'-C2'-O2' 102.674 -3.664 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.5 t -151.42 115.17 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.379 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -165.81 159.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.077 . . . . 0.0 109.319 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.8 p -155.31 130.11 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 0.0 109.336 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.5 t -175.46 151.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.999 -179.911 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.456 ' H ' ' NE2' ' A' ' 7' ' ' GLN . . . 143.95 83.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . 0.456 ' NE2' ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -168.84 133.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 0.766 . . . . 0.0 110.32 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.61 158.04 22.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -128.2 158.44 38.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -149.86 136.29 19.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.78 125.97 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.347 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -132.06 157.48 44.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.912 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 141.59 115.34 1.15 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.546 1.154 . . . . 0.0 110.969 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.7 124.42 4.63 Favored Glycine 0 CA--C 1.531 1.083 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -92.56 142.15 27.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 0.804 . . . . 0.0 110.306 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.24 -59.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 110.331 -179.915 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 177.46 122.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.0 mtm180 -109.75 45.11 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.095 . . . . 0.0 110.31 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 55.31 -93.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.47 38.09 2.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.403 ' CD2' ' O ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -81.92 91.61 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 -66.18 157.98 29.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 mmt180 -64.86 -10.29 27.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.5 p30 -131.41 29.58 4.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.416 1.072 . . . . 0.0 109.35 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.462 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.2 tt0 -118.38 117.53 29.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.572 1.17 . . . . 0.0 110.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -61.62 133.88 56.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 108.321 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' " C5'" ' B' ' 519' ' ' ' U' . . . -101.04 34.9 2.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.558 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 11.5 t80 -131.47 -60.32 0.94 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.5 p -95.34 -30.56 13.87 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.526 1.141 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.14 29.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.482 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -109.4 129.46 55.54 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.462 1.101 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -85.23 141.76 29.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.359 179.948 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.31 -35.06 2.67 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.557 1.16 . . . . 0.0 110.985 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.1 p-80 -127.26 170.52 12.36 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.495 0.762 . . . . 0.0 109.594 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m0 -103.08 158.17 16.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.046 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.505 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.73 -37.58 73.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 30.2 mttm -63.91 -16.24 60.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -125.28 29.11 6.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.6 t -68.62 132.09 91.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.563 1.165 . . . . 0.0 108.305 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.7 Cg_endo -74.99 0.8 8.46 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.517 1.799 . . . . 0.0 111.034 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.83 -18.96 17.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp -53.43 149.77 13.79 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.944 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 179.07 6.46 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.473 1.775 . . . . 0.0 110.963 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.17 129.8 43.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 110.246 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -122.27 179.72 16.13 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.449 1.093 . . . . 0.0 111.04 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 177.44 39.09 Favored 'Cis proline' 0 C--N 1.36 1.169 0 C-N-CA 121.007 -2.497 . . . . 0.0 110.987 -0.023 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -155.49 141.24 18.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 72.91 -161.78 54.54 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.498 1.124 . . . . 0.0 111.04 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 115.01 4.16 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.538 1.809 . . . . 0.0 111.04 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.6 ptt-85 -81.25 147.85 61.77 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.566 ' HB2' ' C4 ' ' B' ' 523' ' ' ' U' . 18.6 Cg_endo -74.93 -46.31 0.25 Allowed 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 111.054 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 43.4 tt0 -100.43 107.04 18.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.28 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 m -68.88 118.23 11.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.406 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 59.8 p -116.25 155.2 28.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.628 1.205 . . . . 0.0 110.031 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 tt 64.05 132.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.398 1.061 . . . . 0.0 109.352 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.1 mm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.442 " C5'" ' OP2' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.013 2 O4'-C4'-C3' 91.428 -10.052 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.558 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.935 1 O4'-C4'-C3' 90.006 -11.067 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.408 " C5'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 O4'-C4'-C3' 92.077 -9.588 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 C1'-O4'-C4' 116.67 7.855 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.505 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.933 3 C1'-O4'-C4' 116.999 8.221 . 0.151 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 91.563 -9.955 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . 0.566 ' C4 ' ' HB2' ' A' ' 51' ' ' PRO . . . . . . . . 0 C3'--C2' 1.504 -1.877 2 O4'-C4'-C3' 92.43 -9.336 . 0.287 3d . 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 -0.304 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.5 t -151.41 136.87 17.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.587 1.179 . . . . 0.0 110.433 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -171.59 122.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.5 p -108.72 157.56 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.9 m -100.86 119.52 38.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.959 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -65.3 -172.7 3.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.992 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -120.49 152.54 37.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 0.763 . . . . 0.0 110.324 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -125.07 117.22 23.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -107.82 167.74 9.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.41 141.31 51.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 63.8 mtp180 -119.17 132.67 55.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 110.287 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -133.02 129.5 38.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -59.58 -175.28 0.88 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.534 1.146 . . . . 0.0 111.061 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -143.02 -54.1 0.03 OUTLIER Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -89.04 43.4 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.765 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.93 113.35 8.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.22 64.85 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' GLN . 8.6 mtm180 52.17 68.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' GLN . 98.3 p -44.49 95.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.938 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.4 mm-40 38.62 42.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 110.33 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.467 ' CB ' ' O4 ' ' B' ' 520' ' ' ' U' . 1.7 tm? -95.41 94.24 7.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.5 OUTLIER -69.67 160.28 31.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.5 tpt180 -65.72 -12.91 57.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.348 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -127.3 24.63 6.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -108.4 119.25 38.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.273 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.8 t -53.87 130.27 36.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 108.352 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.83 36.18 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 8.5 t80 -131.03 -51.1 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.9 p -108.41 -22.84 12.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.554 1.159 . . . . 0.0 108.258 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.58 27.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.499 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 42.2 mt-10 -103.15 123.46 46.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -82.92 136.69 34.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.87 -24.09 4.89 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.514 1.134 . . . . 0.0 111.046 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.485 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 16.3 p-80 -139.87 155.51 47.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 0.78 . . . . 0.0 109.648 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.79 160.89 17.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 107.992 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.455 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -60.13 -34.49 73.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 109.239 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp -68.76 -9.02 48.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -127.06 19.29 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.918 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.485 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -64.64 131.68 95.19 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.079 . . . . 0.0 108.311 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.809 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -93.07 -20.31 20.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -51.39 107.06 0.74 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 165.67 30.83 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.424 1.749 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -42.02 118.29 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.291 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -140.01 -179.16 17.57 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.93 73.24 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.987 0.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -80.7 164.88 22.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 135.43 -145.91 17.94 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.122 . . . . 0.0 110.957 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 75.42 3.72 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.454 1.765 . . . . 0.0 110.98 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -122.56 119.55 28.22 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.305 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.96 89.51 1.15 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.777 . . . . 0.0 110.95 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -171.44 129.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 47.1 m 60.54 145.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.444 1.09 . . . . 0.0 110.47 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 15.4 m -152.98 -57.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.961 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.1 pp -149.04 72.28 1.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.377 -179.899 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.442 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.918 2 O4'-C4'-C3' 94.067 -8.167 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.001 1 O4'-C4'-C3' 91.44 -10.043 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 116.87 8.078 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.467 ' O4 ' ' CB ' ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.927 1 C1'-O4'-C4' 115.102 6.113 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.455 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 O4'-C4'-C3' 91.127 -10.267 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.916 3 C1'-O4'-C4' 116.895 8.106 . 0.038 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.981 2 O4'-C4'-C3' 92.203 -9.498 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.496 ' O ' ' CG2' ' A' ' 2' ' ' THR . 4.4 t -166.4 109.71 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.411 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.5 p -172.72 163.41 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.378 1.049 . . . . 0.0 109.316 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 m -126.33 131.2 71.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.2 t 167.82 143.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.168 . . . . 0.0 110.011 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 142.24 129.72 2.43 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -172.33 147.12 1.92 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -143.72 172.26 13.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.363 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -128.32 163.05 25.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.588 1.18 . . . . 0.0 110.304 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -116.5 132.33 56.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.33 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.36 146.06 28.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -136.62 168.24 19.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.8 155.05 21.2 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.77 93.36 0.11 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -125.51 171.99 10.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 0.763 . . . . 0.0 110.314 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -79.39 147.12 32.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -63.85 -57.84 8.63 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.44 ' O ' ' N ' ' A' ' 20' ' ' GLN . 8.9 mtm-85 -86.79 53.97 3.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.147 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -39.27 97.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.0 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.5 OUTLIER 38.79 56.66 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 110.287 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.461 HD13 ' C4 ' ' B' ' 520' ' ' ' U' . 0.0 OUTLIER -77.54 93.71 4.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -62.81 144.99 56.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.388 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.78 -11.95 21.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.4 p30 -121.38 32.55 5.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.168 . . . . 0.0 109.32 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.451 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -106.06 176.59 5.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.3 t -120.11 126.09 49.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 108.331 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.54 34.59 1.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 -179.925 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.592 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 12.0 t80 -128.16 -54.78 1.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 111.058 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -106.52 -24.3 12.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.426 1.079 . . . . 0.0 108.375 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.53 25.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.533 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.3 tm-20 -91.5 165.9 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.456 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 3.8 mtpt -123.31 129.41 51.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.0 -28.06 4.19 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.47 1.106 . . . . 0.0 110.969 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.585 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.6 p-80 -129.47 162.58 27.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 109.631 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -97.76 159.31 15.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.167 . . . . 0.0 107.949 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.439 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.51 -35.41 74.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -68.7 -8.68 44.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -129.57 18.08 5.8 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.563 1.164 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.585 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -58.79 132.16 86.32 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.435 1.085 . . . . 0.0 108.252 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.08 0.77 8.54 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.407 1.74 . . . . 0.0 111.019 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.417 ' HE2' ' N3 ' ' B' ' 517' ' ' ' U' . 0.4 OUTLIER -93.42 -20.68 20.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.568 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 22.5 mttt -52.88 107.89 0.96 Allowed Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -75.0 174.18 13.24 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.453 1.765 . . . . 0.0 111.058 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 25.7 ptt85 -138.07 151.06 47.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 141.37 176.27 15.58 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.88 170.21 72.34 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.023 -2.49 . . . . 0.0 111.046 -0.117 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.07 149.94 22.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 169.66 157.21 11.74 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.108 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.77 5.03 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.443 1.76 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 10.4 mmt-85 -72.43 119.8 76.99 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.278 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 172.31 16.63 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.5 1.789 . . . . 0.0 110.965 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 13.8 pt20 -57.35 131.97 51.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.331 179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.8 m 59.99 117.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.407 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.0 m -50.83 163.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 80.68 -74.25 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.526 1.141 . . . . 0.0 109.267 -179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.568 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 C1'-O4'-C4' 117.319 8.577 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.592 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 90.359 -10.815 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.405 ' C5 ' ' HE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 C1'-O4'-C4' 116.892 8.102 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.461 ' C4 ' HD13 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 C1'-O4'-C4' 116.229 7.366 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.439 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 O4'-C4'-C3' 91.983 -9.655 . 0.01 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.966 2 C1'-O4'-C4' 117.197 8.441 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.978 1 O4'-C4'-C3' 90.901 -10.428 . 0.0 OUTLIER . 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 -0.338 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 73.1 p -84.92 85.14 7.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 110.392 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 17.8 m -136.03 64.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 26.9 m -41.57 141.17 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.73 127.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.934 179.908 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -163.87 133.97 3.22 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.548 1.155 . . . . 0.0 110.962 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -103.67 73.09 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 0.793 . . . . 0.0 110.261 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.88 145.01 56.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mp0 -120.37 108.01 13.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -150.99 129.26 11.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.69 138.2 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.58 1.175 . . . . 0.0 110.237 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 18.0 pm0 -141.97 148.57 38.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 172.05 116.12 0.39 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.14 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 164.81 -60.25 0.25 Allowed Glycine 0 CA--C 1.531 1.053 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 64.63 149.81 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.784 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.63 157.86 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.344 179.925 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 33.2 mtt-85 -52.3 123.6 11.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.231 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -84.02 67.64 9.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 110.315 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.25 -150.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 33.3 tt0 -88.18 42.14 1.04 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -94.14 109.89 21.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.5 OUTLIER -80.76 154.71 27.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -63.68 -11.2 23.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 110.301 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -127.66 31.77 5.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 109.273 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HG3' ' CB ' ' A' ' 32' ' ' LYS . 2.3 tt0 -114.54 178.11 4.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.6 t -109.38 130.22 55.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 108.369 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.459 ' HB2' ' C6 ' ' B' ' 521' ' ' ' G' . . . -101.23 36.31 2.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -130.49 -51.46 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 0.0 110.959 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.545 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -108.31 -22.83 12.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 91.18 26.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.59 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.4 OUTLIER -95.67 136.0 36.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 110.308 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.465 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -94.36 128.37 40.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.47 -44.07 1.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.59 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.9 p-80 -116.31 157.65 24.65 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 0.73 . . . . 0.0 109.62 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m95 -92.45 161.14 14.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 108.019 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.511 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.77 -34.07 72.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.143 . . . . 0.0 109.366 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.7 -9.48 44.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.483 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.76 23.59 5.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.526 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.4 t -66.66 131.78 94.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 108.299 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.553 1.817 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.435 ' NZ ' ' O4 ' ' B' ' 517' ' ' ' U' . 31.7 tttp -92.13 -19.97 21.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -58.32 110.18 2.38 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -49.68 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.535 1.808 . . . . 0.0 111.063 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -119.49 160.26 22.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.92 175.92 47.07 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 111.044 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -35.66 2.85 Favored 'Cis proline' 0 C--N 1.36 1.141 0 C-N-CA 120.997 -2.501 . . . . 0.0 111.03 -0.039 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.7 ttt180 62.45 95.16 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 110.29 179.932 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -109.63 100.0 1.29 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.56 1.162 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 102.21 1.56 Allowed 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.509 1.794 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.5 95.22 33.4 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 76.24 3.47 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.583 1.833 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 63.2 159.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.329 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 14.4 t -167.46 138.83 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.58 1.175 . . . . 0.0 110.384 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.8 t -173.6 -57.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.03 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.4 tt 60.6 109.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.558 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.932 3 C1'-O4'-C4' 116.27 7.411 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.558 ' C6 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.015 1 O4'-C4'-C3' 90.121 -10.985 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.91 2 C1'-O4'-C4' 116.675 7.861 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.898 1 O4'-C4'-C3' 90.622 -10.627 . 0.383 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.511 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.968 -9.666 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 92.712 -9.135 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 C1'-O4'-C4' 117.232 8.48 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 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 -0.296 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.2 t -167.27 129.06 1.61 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.347 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.6 p -139.54 140.19 37.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.242 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.3 p -146.1 131.05 12.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 109.348 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.53 120.72 0.05 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.524 1.14 . . . . 0.0 109.996 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -133.21 -150.8 6.44 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.564 1.165 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 pt20 -178.79 158.74 1.01 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.77 . . . . 0.0 110.284 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.6 tttm -159.25 65.83 0.4 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.479 1.112 . . . . 0.0 109.225 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.5 tp60 -104.29 128.24 52.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 32.0 t0 -178.18 102.07 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.51 -57.13 4.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 44.4 75.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -100.1 -149.03 23.35 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.544 1.153 . . . . 0.0 111.047 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -83.46 151.14 27.79 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -95.44 134.61 38.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 0.746 . . . . 0.0 110.337 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.0 mtm180 48.18 86.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.244 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -167.43 103.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.446 ' O ' ' N ' ' A' ' 20' ' ' GLN . 25.7 mtp180 -145.35 76.96 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.448 ' O ' ' NZ ' ' A' ' 30' ' ' LYS . 19.0 t -39.71 97.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 38.35 55.85 1.78 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.448 1.092 . . . . 0.0 110.317 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.423 HD23 ' N2 ' ' B' ' 521' ' ' ' G' . 1.6 tm? -128.5 100.29 5.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.7 OUTLIER -69.31 161.34 29.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.427 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 4.1 tpt180 -65.44 -9.44 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.332 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -125.87 29.52 5.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 1.08 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -114.92 -178.87 3.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.16 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -113.86 135.1 54.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 108.25 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.62 37.51 2.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -133.73 -55.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.3 p -100.65 -29.63 12.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.65 28.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.452 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.4 tm-20 -94.3 172.68 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.579 1.174 . . . . 0.0 110.298 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 15.2 pttp -128.75 129.08 45.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.34 -35.27 2.62 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.4 p-80 -121.43 160.78 23.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 0.797 . . . . 0.0 109.608 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -97.35 161.08 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 107.944 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.501 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.6 -36.96 74.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.64 -12.48 46.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -130.42 30.48 4.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.9 t -69.82 128.47 91.86 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 108.29 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.436 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 0.52 8.78 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -110.37 12.32 23.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.515 ' CE ' ' CE1' ' A' ' 28' ' ' TYR . 5.6 mmtp -82.14 153.46 69.22 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -52.99 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.539 1.81 . . . . 0.0 111.011 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.73 142.25 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 79.12 -178.98 53.29 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.446 1.091 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.96 0.74 Allowed 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.041 -2.483 . . . . 0.0 111.034 -0.008 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.1 ptt180 -160.19 162.19 33.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.284 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 92.49 97.31 1.39 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.504 1.128 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.88 96.91 1.03 Allowed 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.541 1.811 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 15.7 ttt85 41.27 89.41 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.346 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 58.16 4.81 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.543 1.812 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 54.56 170.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.273 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 33.2 m -106.88 145.89 31.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -81.52 -60.95 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.957 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.21 92.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.028 2 C1'-O4'-C4' 117.081 8.312 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.934 1 O4'-C4'-C3' 90.14 -10.971 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.012 2 C1'-O4'-C4' 117.179 8.422 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 O4'-C4'-C3' 90.742 -10.542 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.501 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.932 1 O4'-C4'-C3' 90.062 -11.027 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.004 1 C1'-O4'-C4' 115.593 6.659 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 C1'-O4'-C4' 116.966 8.185 . 0.0 OUTLIER . 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 -0.332 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.6 t -61.85 142.47 57.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.392 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 29.8 m -141.67 139.79 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -173.99 147.51 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.3 t -162.3 158.09 23.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -145.02 141.55 10.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.52 1.138 . . . . 0.0 110.903 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -83.78 139.44 32.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.388 0.699 . . . . 0.0 110.352 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -101.55 157.7 16.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -88.76 145.07 25.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 110.276 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -97.12 121.59 39.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -83.98 131.52 34.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.162 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -95.57 166.89 11.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.97 -81.23 0.15 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.45 1.094 . . . . 0.0 110.95 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 139.05 -75.26 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -119.93 -59.14 1.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 0.81 . . . . 0.0 110.339 179.904 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.2 ptt180 -101.89 125.39 48.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.48 142.72 46.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.273 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 20' ' ' GLN . 7.3 mtm180 -70.09 91.3 0.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' GLN . 15.0 m -43.96 95.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 38.52 48.0 1.18 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.566 1.167 . . . . 0.0 110.297 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.492 ' CD2' ' O ' ' A' ' 25' ' ' GLN . 2.2 tm? -125.55 102.56 7.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.353 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.469 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.5 t0 -80.44 164.57 22.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.1 mmm180 -67.49 -7.51 26.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -132.32 23.03 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.492 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -113.53 125.0 53.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.296 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -56.57 129.46 40.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 108.295 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.88 35.62 1.99 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.462 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 13.0 t80 -129.86 -52.07 1.14 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.552 ' HA ' ' C4 ' ' B' ' 518' ' ' ' U' . 29.7 p -108.22 -23.63 11.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.298 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.547 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 90.96 27.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.505 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.0 mt-10 -99.82 121.02 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.335 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -79.0 136.29 37.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.61 -43.4 1.32 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 0.0 111.049 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.49 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.4 p-80 -119.18 155.86 30.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 0.723 . . . . 0.0 109.573 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -90.39 162.03 15.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 108.031 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.505 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.75 -35.01 73.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.259 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.63 -9.85 46.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -128.54 23.47 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.49 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.5 t -68.35 127.9 93.19 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -14.71 20.97 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.465 1.771 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.09 -12.36 59.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 66.8 mttt -69.04 113.29 15.41 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 66.83 5.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.518 1.799 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -149.36 127.26 11.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.26 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 164.41 179.8 38.76 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.439 1.087 . . . . 0.0 111.017 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -49.59 0.22 Allowed 'Cis proline' 0 C--N 1.361 1.197 0 C-N-CA 121.039 -2.484 . . . . 0.0 110.979 -0.016 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 175.59 155.23 0.18 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 122.15 152.9 8.75 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.94 113.17 3.73 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.486 1.782 . . . . 0.0 110.983 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 27.0 mtm180 -146.26 95.23 4.74 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 73.15 4.43 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.447 1.762 . . . . 0.0 111.027 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 60.19 92.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 0.0 110.352 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 12.2 t -101.57 161.05 13.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 8.5 t -148.56 150.43 33.32 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.963 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.6 mp 67.19 105.91 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.945 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.54 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.866 2 O4'-C4'-C3' 91.603 -9.926 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.552 ' C4 ' ' HA ' ' A' ' 29' ' ' CYS . . . . . . . . 0 C3'--C2' 1.503 -1.999 1 O4'-C4'-C3' 90.935 -10.403 . 0.082 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 C1'-O4'-C4' 117.068 8.298 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.988 1 C1'-O4'-C4' 115.433 6.481 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.505 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.843 2 O4'-C4'-C3' 91.718 -9.844 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.093 8.326 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.834 3 O4'-C4'-C3' 94.241 -8.042 . 0.463 3a . 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 1.453 -0.325 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 22.2 p -133.27 -53.95 0.9 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 96.1 t 62.45 133.47 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.9 p -142.75 145.66 22.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.2 p -166.81 125.91 1.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.989 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -171.33 162.55 35.23 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.553 1.158 . . . . 0.0 110.929 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -171.4 111.2 0.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.8 108.9 10.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -132.94 167.36 20.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -170.81 96.8 0.22 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -108.82 101.25 10.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.257 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . 0.438 ' HG3' ' CZ ' ' A' ' 16' ' ' ARG . 13.2 mm-40 -127.11 126.1 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 110.291 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -49.16 -62.8 4.4 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 177.88 -73.72 0.07 OUTLIER Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.936 -0.866 . . . . 0.0 110.936 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -48.36 -64.0 0.92 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 0.794 . . . . 0.0 110.296 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.438 ' CZ ' ' HG3' ' A' ' 12' ' ' GLN . 6.6 ttm-85 63.42 84.56 0.14 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.429 ' HG2' ' C2 ' ' B' ' 520' ' ' ' U' . 2.9 mtt180 -179.82 -50.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.292 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.454 ' CA ' ' HB2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -139.76 28.19 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.408 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.7 OUTLIER -38.86 -69.07 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 41.4 mt-30 -107.09 45.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.454 ' HB2' ' CA ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -82.82 113.08 20.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.5 t0 -89.72 152.2 21.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -65.94 -8.97 25.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -125.95 28.56 6.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 31.0 mt-30 -107.73 -175.46 2.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.6 t -118.23 138.09 52.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.448 1.092 . . . . 0.0 108.333 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.79 39.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.562 ' CE2' ' HE2' ' A' ' 41' ' ' LYS . 1.5 t80 -136.35 -52.13 0.71 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -110.0 -22.07 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 108.266 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 90.9 24.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.46 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 31.0 tp10 -82.01 156.26 24.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 110.271 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -115.81 116.14 27.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.59 -40.84 1.45 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.46 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.5 p-80 -114.37 159.65 20.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 0.812 . . . . 0.0 109.567 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -96.43 163.9 12.86 Favored 'General case' 0 C--N 1.326 -0.425 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.44 -40.02 81.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 0.0 109.361 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -67.9 -10.03 49.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.73 20.45 8.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.6 t -72.86 126.51 90.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 108.297 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.26 9.13 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.423 1.749 . . . . 0.0 110.969 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.562 ' HE2' ' CE2' ' A' ' 28' ' ' TYR . 6.7 ttpt -85.16 -19.73 31.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.547 ' HG3' ' CE2' ' A' ' 28' ' ' TYR . 26.8 mttt -66.95 112.84 10.82 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 58.97 5.06 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.473 1.775 . . . . 0.0 110.962 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 12.4 ptm180 -88.35 158.41 18.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -87.47 -178.93 48.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -48.53 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.169 0 C-N-CA 120.985 -2.506 . . . . 0.0 111.041 0.025 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.38 141.68 0.34 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.531 1.145 . . . . 0.0 110.334 179.898 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 133.11 -121.38 2.85 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.006 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 89.6 1.15 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.439 1.757 . . . . 0.0 110.971 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.8 ptt180 -152.16 65.82 6.3 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 89.17 1.18 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.505 1.792 . . . . 0.0 110.938 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -158.35 147.14 18.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.33 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.0 t -71.19 143.5 50.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.359 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 42.5 t -169.71 78.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 110.029 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.7 tp -170.89 76.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.563 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.009 3 C1'-O4'-C4' 117.012 8.236 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.563 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.913 1 O4'-C4'-C3' 90.403 -10.784 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.84 2 C1'-O4'-C4' 117.018 8.242 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.429 ' C2 ' ' HG2' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.966 1 O4'-C4'-C3' 90.153 -10.962 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.41 ' OP1' ' CD ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.145 -10.253 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 3 C1'-O4'-C4' 115.904 7.005 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.97 2 O4'-C4'-C3' 91.888 -9.723 . 0.0 OUTLIER gamma 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 -0.339 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 34.3 p -119.19 148.98 42.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.417 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -172.49 122.31 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.317 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.7 m -107.29 113.64 44.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -126.76 138.11 53.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 172.67 100.76 0.14 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -147.33 167.86 23.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 0.732 . . . . 0.0 110.245 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -131.74 -64.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 63.4 80.99 0.22 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -56.28 116.03 2.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.297 -179.922 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 27.2 ttm180 -65.61 105.2 1.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.273 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 60.67 160.04 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.155 . . . . 0.0 110.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -155.57 79.11 0.19 Allowed Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 166.85 -121.0 0.95 Allowed Glycine 0 CA--C 1.529 0.933 0 N-CA-C 111.069 -0.812 . . . . 0.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -169.0 141.29 2.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.285 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.411 ' CG ' ' O2 ' ' B' ' 520' ' ' ' U' . 0.0 OUTLIER -121.37 135.99 55.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.275 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -171.4 -68.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mtt85 -136.72 -45.39 0.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.459 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 0.6 OUTLIER 56.5 50.65 12.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.987 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 19' ' ' SER . 0.8 OUTLIER 82.97 -1.08 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.569 HD11 ' C2 ' ' B' ' 521' ' ' ' G' . 1.1 tm? -68.12 85.81 0.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.452 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 13.9 t0 -53.78 158.26 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -67.38 -7.35 24.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.247 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -125.13 25.82 7.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.4 ' OE1' ' O ' ' A' ' 20' ' ' GLN . 23.0 mt-30 -111.03 174.82 5.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 38.3 t -111.03 134.93 52.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 108.25 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.405 ' O ' " O4'" ' B' ' 519' ' ' ' U' . . . -102.94 38.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.58 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.1 t80 -134.24 -53.61 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 111.02 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.9 p -109.46 -21.13 12.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.414 1.071 . . . . 0.0 108.264 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.27 23.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.447 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.9 tm-20 -80.49 155.42 27.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.352 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.44 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 6.5 tttt -114.21 115.87 28.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.17 -47.87 0.91 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.556 1.16 . . . . 0.0 110.997 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.7 p-80 -106.54 165.11 11.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 0.753 . . . . 0.0 109.556 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m0 -101.77 165.41 11.22 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.512 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -55.85 -48.79 74.87 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' A' ' 38' ' ' ASP . 0.0 OUTLIER -63.46 -13.54 41.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.421 ' N ' ' HD2' ' A' ' 37' ' ' LYS . 3.3 t0 -117.19 15.61 14.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.431 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -69.29 122.95 87.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.93 0.11 9.27 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.491 1.785 . . . . 0.0 111.047 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.495 ' CD ' ' O4 ' ' B' ' 518' ' ' ' U' . 1.3 tttp -85.75 -18.98 31.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 33.1 mttt -64.31 112.2 7.16 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -60.54 0.04 OUTLIER 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.536 1.809 . . . . 0.0 111.022 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -169.05 140.52 2.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.244 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -130.82 175.94 19.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 -35.96 2.75 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.088 -2.463 . . . . 0.0 110.94 0.03 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -147.32 91.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -60.92 157.21 31.43 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.513 1.133 . . . . 0.0 110.938 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 166.14 29.82 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.559 1.821 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -169.67 94.51 0.51 Allowed Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 110.273 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 139.7 24.43 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.506 1.793 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.5 122.53 1.03 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 70.7 p -127.32 151.87 48.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.406 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -151.14 156.82 41.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.964 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.8 tt -88.31 159.51 18.05 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.243 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 C1'-O4'-C4' 116.485 7.65 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.58 ' C6 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.026 2 O4'-C4'-C3' 91.293 -10.148 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.405 " O4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.96 3 C1'-O4'-C4' 116.832 8.035 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.411 ' O2 ' ' CG ' ' A' ' 16' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 O4'-C4'-C3' 92.218 -9.487 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.569 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.868 2 O4'-C4'-C3' 91.335 -10.118 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.033 2 O4'-C4'-C3' 91.554 -9.962 . 0.031 3a . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 O4'-C4'-C3' 91.5 -10.0 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.9 t -120.71 140.18 52.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.9 p -136.11 117.0 18.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 34.9 m -135.76 115.87 17.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.379 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.2 p -137.15 163.71 30.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 0.0 110.052 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -102.09 -151.9 24.3 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.565 1.166 . . . . 0.0 110.989 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.6 pt20 -161.79 162.46 29.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mptt 60.26 82.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.62 75.45 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -129.55 157.31 42.41 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.8 ttt180 -177.68 86.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 110.263 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.09 144.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' GLY . . . -61.31 116.18 8.97 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.444 1.09 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . 0.401 ' C ' ' O ' ' A' ' 13' ' ' GLY . . . -37.86 145.42 0.15 Allowed Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.72 125.35 23.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 0.0 110.328 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -91.66 -56.48 3.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 133.27 1.14 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 19' ' ' SER . 2.3 ptt180 179.81 58.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.341 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 18' ' ' ARG . 53.8 p 38.99 -150.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -91.77 36.49 0.96 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 110.291 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -64.88 104.65 0.88 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 179.93 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.433 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 1.2 t0 -71.27 151.29 44.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.412 1.07 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -10.59 25.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 32.1 p-10 -133.02 30.18 4.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.421 1.076 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.407 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 25.1 tt0 -119.44 125.09 48.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.1 t -59.67 132.25 53.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 108.254 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.417 ' HB1' ' C6 ' ' B' ' 521' ' ' ' G' . . . -100.68 35.1 2.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.582 1.176 . . . . 0.0 109.335 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.568 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 8.5 t80 -131.02 -59.31 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 111.081 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.9 p -96.66 -29.69 13.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 108.348 179.922 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.24 28.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.473 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.6 tt0 -103.07 132.75 49.1 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.472 1.108 . . . . 0.0 110.337 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.35 134.15 34.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.15 -39.54 1.74 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.551 1.157 . . . . 0.0 110.97 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.517 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.2 p-80 -122.35 160.04 26.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 0.757 . . . . 0.0 109.534 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -95.1 161.16 14.24 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.512 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.05 -35.43 73.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.923 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.17 -12.07 47.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -129.39 29.03 5.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.517 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -71.01 131.73 87.07 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 108.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 0.58 8.72 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 29.8 tttp -95.36 -18.55 20.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm -62.37 111.63 5.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.249 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.38 24.17 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.458 1.768 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -117.75 55.16 0.88 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 105.39 176.44 24.2 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.52 1.138 . . . . 0.0 110.968 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 152.52 98.18 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.007 0.083 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.9 mtm180 -43.21 145.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 132.81 90.23 0.44 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 104.6 1.93 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.443 1.759 . . . . 0.0 110.996 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -131.62 91.24 34.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.393 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -44.99 0.31 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 0.0 110.976 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.47 158.69 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.2 p -92.44 113.04 25.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.419 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.4 m -115.59 130.56 56.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.967 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.7 mp -139.22 -64.39 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.563 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.023 2 O4'-C4'-C3' 91.261 -10.17 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.568 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 O4'-C4'-C3' 90.59 -10.65 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.9 2 C1'-O4'-C4' 116.85 8.055 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.897 3 O4'-C4'-C3' 91.675 -9.875 . 0.095 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.512 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 C1'-O4'-C4' 115.287 6.319 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 O4'-C4'-C3' 94.12 -8.129 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 O4'-C4'-C3' 91.901 -9.714 . 0.01 3a . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 16.6 m -145.76 152.58 39.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.407 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 36.0 m -132.21 129.38 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.1 p -161.04 147.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.592 1.183 . . . . 0.0 109.283 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -124.13 160.94 26.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -133.72 112.83 1.12 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -175.03 166.79 3.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.45 0.735 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.98 89.39 0.64 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -112.7 162.49 15.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -71.87 160.6 32.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.321 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.02 84.78 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.165 . . . . 0.0 110.246 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -136.44 99.67 4.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 158.98 -126.38 1.66 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 95.58 69.58 1.04 Allowed Glycine 0 CA--C 1.531 1.051 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.421 ' HG3' ' N ' ' A' ' 16' ' ' ARG . 3.4 tp10 -172.53 148.23 1.96 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.537 0.787 . . . . 0.0 110.297 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.421 ' N ' ' HG3' ' A' ' 15' ' ' GLU . 0.0 OUTLIER -174.75 -61.7 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.582 1.176 . . . . 0.0 110.311 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -171.09 129.82 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.373 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' CB ' ' O4 ' ' B' ' 520' ' ' ' U' . 3.8 ptt180 -150.43 20.38 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.095 . . . . 0.0 110.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.41 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -38.04 -63.81 0.45 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 0.0 109.943 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -115.35 47.4 1.32 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.251 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.488 ' CD1' ' O4 ' ' B' ' 520' ' ' ' U' . 0.9 OUTLIER -101.28 89.53 3.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.238 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.459 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 2.9 t0 -80.92 166.52 20.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.45 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 8.1 tpt180 -65.0 -10.5 30.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -132.43 28.52 4.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.443 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -120.52 129.1 53.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.319 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.414 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 40.1 t -59.56 129.11 40.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 108.242 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.47 ' HB2' ' CD2' ' A' ' 21' ' ' LEU . . . -99.54 36.25 1.81 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.587 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 9.3 t80 -130.82 -52.24 1.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 111.019 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.553 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -108.01 -23.52 11.97 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.601 1.188 . . . . 0.0 108.279 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.553 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 91.56 26.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.345 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.541 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -93.93 118.79 31.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.1 tttt -78.03 124.58 28.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.55 -54.0 0.72 Allowed Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.511 1.132 . . . . 0.0 111.061 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.435 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 8.6 p-80 -106.69 158.22 17.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 0.721 . . . . 0.0 109.603 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.426 ' CH2' " H2'" ' B' ' 521' ' ' ' G' . 2.8 m0 -92.92 160.43 14.91 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.459 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.64 -34.9 73.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -10.17 40.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -130.36 28.57 4.95 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -75.14 131.56 78.26 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 108.311 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.535 1.808 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.43 -20.85 22.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.8 mttt -50.73 106.77 0.69 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.227 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 105.18 2.03 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.508 1.794 . . . . 0.0 111.0 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.0 137.96 6.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.567 1.167 . . . . 0.0 110.365 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -59.25 175.85 3.0 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 136.03 43.25 Favored 'Cis proline' 0 C--N 1.359 1.107 0 C-N-CA 121.022 -2.491 . . . . 0.0 110.996 0.059 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.63 146.87 24.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.33 158.31 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.526 1.142 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 149.24 36.36 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.451 1.764 . . . . 0.0 110.997 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 42.9 mtm180 -132.82 148.98 71.64 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.476 1.11 . . . . 0.0 110.239 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -53.15 0.1 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.436 1.756 . . . . 0.0 111.056 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 31.9 tp60 65.03 85.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.2 t -149.8 126.41 10.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.436 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.55 86.34 0.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 12.0 tp -125.37 76.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.338 -179.982 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.602 ' C2 ' " O5'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.032 0 C3'-C2'-O2' 102.731 -3.645 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.587 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.946 3 O4'-C4'-C3' 93.533 -8.548 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.06 2 C1'-O4'-C4' 116.993 8.214 . 0.016 1L . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.488 ' O4 ' ' CD1' ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.966 1 O4'-C4'-C3' 90.158 -10.959 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.459 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.502 -2.069 2 C1'-O4'-C4' 115.516 6.573 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 O4'-C4'-C3' 91.768 -9.808 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.966 2 O4'-C4'-C3' 91.252 -10.177 . 0.01 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.7 t -169.0 153.57 5.69 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.49 1.119 . . . . 0.0 110.452 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.9 p -138.19 137.75 43.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.8 p -171.27 146.04 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.568 1.167 . . . . 0.0 109.241 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.7 148.62 0.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 173.5 154.15 10.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.483 1.115 . . . . 0.0 111.037 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -152.45 120.34 6.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 0.768 . . . . 0.0 110.319 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.7 mttt -118.69 161.14 20.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 10.1 mt-30 -159.27 151.57 21.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -177.47 119.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.2 153.93 18.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -79.47 88.6 5.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 110.323 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -48.5 167.9 0.15 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.517 1.136 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -93.11 178.85 39.12 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.65 -68.59 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 110.307 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 179.79 163.5 1.03 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.533 1.146 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 9.2 mmt85 61.31 154.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.34 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.08 55.93 0.65 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 39.3 -150.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -90.7 32.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.506 ' CD2' ' C ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -48.43 97.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.379 179.947 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 -69.02 160.52 30.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.426 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 0.6 OUTLIER -66.99 -8.13 27.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -131.76 24.47 4.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -105.4 116.23 31.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.351 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.1 t -51.88 131.4 30.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 36.59 2.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' O ' ' C4 ' ' B' ' 518' ' ' ' U' . 4.4 t80 -133.45 -55.05 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.537 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 32.1 p -106.01 -7.65 17.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.248 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 74.82 24.52 1.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.603 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.0 tt0 -91.56 124.97 36.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.369 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.86 119.77 31.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.09 -23.77 2.25 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.558 1.161 . . . . 0.0 110.965 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.603 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 18.7 p-80 -137.85 158.25 44.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.601 0.824 . . . . 0.0 109.625 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.589 ' CH2' ' C5 ' ' B' ' 522' ' ' ' C' . 2.8 m0 -88.63 157.22 18.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 107.969 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.51 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.27 -33.62 69.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.9 mtmt -66.73 -19.51 65.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.47 20.66 14.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.506 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -64.33 128.93 93.81 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 0.0 108.336 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 0.37 8.99 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.48 1.779 . . . . 0.0 110.969 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -97.26 -19.11 18.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.1 mttt -57.69 109.91 2.12 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -176.96 3.13 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.474 1.776 . . . . 0.0 111.04 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 21.0 mtt180 -95.88 83.27 3.66 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 110.341 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 100.88 176.56 29.4 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 131.76 25.3 Favored 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.909 -2.538 . . . . 0.0 110.938 -0.023 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.1 ptt-85 -65.4 159.06 25.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 54.61 96.42 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.484 1.115 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 -178.49 4.22 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.777 . . . . 0.0 111.018 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 13.3 ptt85 -168.0 68.97 0.84 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 110.266 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 139.57 24.68 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.493 1.786 . . . . 0.0 111.03 179.926 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -125.28 -66.06 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 12.8 t -155.69 121.9 5.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 110.447 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -96.46 150.11 20.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.59 1.181 . . . . 0.0 109.98 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.48 -68.4 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.1 mm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 -179.993 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.778 ' C4 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 C1'-O4'-C4' 116.999 8.221 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.778 ' C4 ' ' C4 ' ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.916 3 O4'-C4'-C3' 91.515 -9.989 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.448 " O2'" ' N7 ' ' B' ' 521' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 C1'-O4'-C4' 116.888 8.098 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.04 1 O4'-C4'-C3' 90.173 -10.948 . 0.142 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.51 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.028 2 C1'-O4'-C4' 116.983 8.203 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . 0.589 ' C5 ' ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.871 2 O4'-C4'-C3' 91.22 -10.2 . 0.422 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 O4'-C4'-C3' 94.196 -8.075 . 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 1.453 -0.32 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.6 t -145.16 157.81 43.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.593 1.183 . . . . 0.0 110.354 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.9 m -151.45 164.66 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 0.0 109.371 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 27.2 m -131.6 148.28 32.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.429 1.08 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.2 p -170.04 162.97 9.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.493 1.121 . . . . 0.0 109.979 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.68 171.08 44.18 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 17.4 pt20 -170.27 162.48 8.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 0.741 . . . . 0.0 110.325 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.18 176.14 2.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.66 -60.23 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -42.83 148.94 0.21 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 178.64 157.72 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.302 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -98.74 132.32 44.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.287 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 171.57 161.63 22.48 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.488 1.117 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.76 156.0 9.72 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -103.08 137.45 41.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.417 0.716 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 178.5 157.26 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.322 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.439 ' CG ' ' HG3' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -78.0 60.35 2.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.424 ' NH1' ' HB2' ' A' ' 18' ' ' ARG . 22.7 mtm105 41.12 54.56 3.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 23.0 t 42.55 49.96 4.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 109.978 179.925 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.439 ' HG3' ' CG ' ' A' ' 17' ' ' ARG . 38.7 mt-30 39.04 50.49 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.307 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.9 103.5 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 1.087 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.7 OUTLIER -71.56 152.15 43.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -64.89 -10.45 28.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.34 29.58 5.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.442 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 8.8 tt0 -119.94 117.45 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -61.88 136.14 57.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.554 1.159 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.05 36.53 2.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.485 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 7.4 t80 -133.24 -56.68 0.91 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.615 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -98.77 -32.48 11.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 108.337 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.615 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 98.37 29.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.589 1.181 . . . . 0.0 109.278 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.469 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.2 tm-20 -111.63 128.92 56.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.112 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.59 144.92 28.32 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.339 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.25 -33.02 3.6 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.6 p-80 -129.24 169.54 14.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 0.75 . . . . 0.0 109.583 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.3 m0 -102.05 158.18 16.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 107.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.509 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.67 -36.13 71.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.1 mtmm -65.58 -17.67 64.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -122.02 25.71 8.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.57 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.5 t -65.86 132.1 94.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.439 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.76 8.51 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.593 1.838 . . . . 0.0 110.971 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.82 -19.84 19.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -65.31 112.58 8.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 132.75 15.68 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.522 1.801 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.1 mmt180 -125.99 130.67 51.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -164.9 177.7 40.31 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.488 1.117 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.83 42.37 Favored 'Cis proline' 0 C--N 1.36 1.17 0 C-N-CA 120.938 -2.526 . . . . 0.0 111.024 -0.055 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.97 135.71 57.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 130.96 95.06 0.68 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 78.31 2.92 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.452 1.764 . . . . 0.0 110.971 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.04 84.57 0.18 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -55.78 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.455 1.766 . . . . 0.0 110.949 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 54' ' ' SER . 0.5 OUTLIER 176.09 -35.88 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 53.1 m 64.55 -75.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 52' ' ' GLN . 91.8 p -117.29 92.68 3.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.976 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.4 tp -104.58 67.75 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.254 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 7.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 179.982 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.496 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.977 2 C1'-O4'-C4' 116.467 7.63 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.496 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.906 1 O4'-C4'-C3' 90.097 -11.002 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.404 ' C5 ' ' HE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.891 8.101 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . 0.417 ' N3 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.999 3 O4'-C4'-C3' 91.316 -10.131 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.509 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.94 3 O4'-C4'-C3' 91.249 -10.179 . 0.116 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 2 O4'-C4'-C3' 91.74 -9.828 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.825 2 O4'-C4'-C3' 91.687 -9.867 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.5 m 42.04 78.93 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.393 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 10.8 p -165.6 117.96 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.275 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 66.0 t -147.76 110.64 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.9 t -153.99 79.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 109.986 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 159.39 74.39 0.02 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.384 1.053 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -106.42 129.08 54.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 0.781 . . . . 0.0 110.365 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -84.23 115.42 22.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.212 -179.906 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.23 79.43 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -100.03 -57.86 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -108.87 139.24 43.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.334 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 55.57 90.82 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 110.275 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.35 -59.92 1.88 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.527 1.142 . . . . 0.0 110.942 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 114.93 -178.33 17.84 Favored Glycine 0 CA--C 1.532 1.118 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -145.28 154.07 41.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.632 0.843 . . . . 0.0 110.326 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 7.2 ptp85 -49.79 129.97 20.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.6 mmt180 -120.65 -54.57 2.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.319 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.433 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -123.31 58.26 1.13 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.381 1.05 . . . . 0.0 110.282 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.433 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER 36.99 -149.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.04 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.412 ' O ' ' C ' ' A' ' 21' ' ' LEU . 31.5 mt-30 -93.08 43.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.457 HD21 ' C2 ' ' B' ' 521' ' ' ' G' . 0.6 OUTLIER -39.26 111.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.329 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.8 OUTLIER -73.59 136.46 43.95 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.427 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 0.0 OUTLIER -61.96 -12.23 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.244 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -126.33 34.86 4.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.419 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -111.93 -178.63 3.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.355 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.1 t -118.38 133.65 55.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 108.332 179.91 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.97 37.78 1.98 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.588 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 3.1 t80 -133.06 -52.17 0.9 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.383 1.052 . . . . 0.0 111.051 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.77 -17.05 13.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 86.66 23.05 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.529 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 16.4 tp10 -79.78 154.94 28.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.434 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -115.04 115.14 26.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.97 -49.44 0.83 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.461 1.101 . . . . 0.0 110.999 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.529 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 5.2 p-80 -104.85 160.4 15.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 0.777 . . . . 0.0 109.564 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.46 162.83 13.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.501 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.58 -38.79 75.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.78 -15.61 63.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -116.64 14.16 15.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.1 t -64.06 122.3 76.6 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.21 9.19 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.497 1.788 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.32 -19.83 20.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.7 mttt -50.06 106.41 0.63 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.58 1.175 . . . . 0.0 109.225 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 155.43 42.74 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.515 1.798 . . . . 0.0 110.977 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.16 164.67 16.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 110.28 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.78 175.96 14.59 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.57 67.42 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 120.992 -2.503 . . . . 0.0 110.988 -0.012 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.9 mmt-85 63.04 162.84 0.1 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 110.32 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 147.48 79.41 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.464 1.103 . . . . 0.0 110.984 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 63.41 5.98 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 111.024 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -39.01 99.51 0.19 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 120.93 6.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.469 1.773 . . . . 0.0 110.952 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pp0? -174.11 123.9 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.368 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.401 HG21 ' N ' ' A' ' 54' ' ' SER . 5.7 m 63.46 145.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.388 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.401 ' N ' HG21 ' A' ' 53' ' ' THR . 0.5 OUTLIER 65.37 81.01 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.103 . . . . 0.0 110.027 -179.971 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.2 pp -174.34 62.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.641 ' C4 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.96 2 O4'-C4'-C3' 91.853 -9.748 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.641 ' C4 ' ' C4 ' ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 92.519 -9.272 . 0.083 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.435 ' OP2' " C5'" ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 117.143 8.381 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 3 C1'-O4'-C4' 116.807 8.008 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.501 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.901 2 O4'-C4'-C3' 91.346 -10.11 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.934 2 C1'-O4'-C4' 116.115 7.239 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.956 2 O4'-C4'-C3' 91.467 -10.023 . 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 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 m -149.23 145.44 27.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.419 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 79.1 t -90.86 139.16 18.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.9 p -75.22 145.28 11.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.7 m -174.71 134.41 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.994 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 144.85 77.12 0.03 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.554 1.158 . . . . 0.0 110.97 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.9 pp0? -166.65 169.81 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 0.793 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.47 118.16 13.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -88.41 157.38 18.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.335 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 61.93 148.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 8.7 tpt180 51.29 85.59 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.6 tp60 -176.29 79.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -131.63 97.13 0.34 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.455 1.097 . . . . 0.0 110.927 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 104.2 -170.61 18.82 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 60.7 123.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 0.758 . . . . 0.0 110.243 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 67.67 123.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.284 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.98 109.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.107 . . . . 0.0 110.246 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.3 mtt85 -144.58 75.21 1.45 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.413 1.071 . . . . 0.0 110.279 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 47.0 41.5 11.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 110.034 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 49.53 46.27 23.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.324 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.47 ' CD2' ' HB3' ' A' ' 25' ' ' GLN . 1.4 tm? -100.4 107.42 19.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.46 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 12.2 t0 -67.05 158.16 31.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.423 1.077 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.4 mmm180 -68.36 -6.11 22.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.343 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -129.98 22.9 5.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HB3' ' CD2' ' A' ' 21' ' ' LEU . 1.6 mt-30 -105.05 -176.69 3.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.328 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -120.02 129.07 54.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.259 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.28 35.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.521 ' CZ ' ' HG3' ' A' ' 42' ' ' LYS . 10.8 t80 -129.82 -54.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.484 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.8 p -108.32 -15.24 14.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 108.258 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.45 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 2.6 mmtt 83.63 24.18 0.13 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.275 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.573 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.1 tt0 -88.0 150.98 23.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.287 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.52 125.02 53.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.95 -27.96 3.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.995 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.2 p-80 -130.07 163.85 25.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 0.771 . . . . 0.0 109.577 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -97.73 161.65 13.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 108.021 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.5 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.64 -42.08 82.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.558 1.161 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 mtmt -67.2 -10.31 49.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -121.94 14.29 10.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.231 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.573 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -63.29 131.35 94.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 108.286 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 0.62 8.7 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.455 1.766 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.565 ' HE3' ' C4 ' ' B' ' 517' ' ' ' U' . 26.7 tttp -111.56 15.0 21.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.241 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.521 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.4 OUTLIER -101.17 108.12 53.35 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 150.95 38.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.476 1.777 . . . . 0.0 111.025 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 56.61 109.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 158.33 178.86 32.75 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.526 1.141 . . . . 0.0 110.981 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 130.78 22.19 Favored 'Cis proline' 0 C--N 1.361 1.213 0 C-N-CA 121.002 -2.499 . . . . 0.0 111.002 0.066 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 39.17 78.93 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.43 -147.39 16.22 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.114 . . . . 0.0 111.074 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 166.54 29.02 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.526 1.803 . . . . 0.0 111.011 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.57 148.97 35.83 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 110.383 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 52' ' ' GLN . 18.4 Cg_endo -75.0 -169.5 0.64 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.383 1.728 . . . . 0.0 111.026 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 51' ' ' PRO . 18.6 pm0 38.71 41.26 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.327 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.4 t -51.6 118.72 3.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 -179.938 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 56' ' ' LEU . 5.6 t 54.93 172.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.974 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.4 tp 69.71 -65.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . 0.404 ' N ' ' O ' ' A' ' 54' ' ' SER . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.27 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.565 ' C4 ' ' HE3' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.003 1 O4'-C4'-C3' 90.872 -10.448 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.505 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.888 1 O4'-C4'-C3' 90.171 -10.949 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.465 ' C4 ' ' HE3' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 C1'-O4'-C4' 116.883 8.092 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.063 0 C3'-C2'-O2' 102.798 -3.621 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.5 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.925 3 C1'-O4'-C4' 116.885 8.095 . 0.028 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.87 2 O4'-C4'-C3' 93.778 -8.373 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.051 3 O4'-C4'-C3' 93.834 -8.333 . 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 -0.352 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 24.1 m -116.49 130.52 56.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.596 1.185 . . . . 0.0 110.437 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -140.45 153.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -101.19 175.17 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 10.8 t -105.82 106.38 16.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 110.021 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 162.84 101.58 0.16 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.491 1.119 . . . . 0.0 111.04 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -173.14 115.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.754 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -174.28 91.53 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -141.65 155.79 45.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -173.84 165.09 4.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -112.71 165.86 11.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -170.01 157.43 6.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 165.07 -152.98 22.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.5 1.125 . . . . 0.0 111.044 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 117.71 -124.33 6.07 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 68.58 157.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.77 . . . . 0.0 110.244 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 54.6 82.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.518 1.136 . . . . 0.0 110.245 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 40.49 50.66 2.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 20' ' ' GLN . 1.1 mpt_? 46.89 57.63 5.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 39.4 t 65.18 -75.2 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 109.97 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ARG . 5.4 tt0 -164.91 30.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 110.277 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.416 HD21 ' N ' ' A' ' 22' ' ' ASP . 1.3 tm? -78.88 108.83 12.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.456 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 1.0 OUTLIER -72.9 156.03 39.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 -179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.6 -7.99 24.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.325 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -128.94 27.12 5.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.456 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 8.4 mt-30 -108.61 178.38 4.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.561 1.163 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.7 t -109.64 135.16 51.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.327 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.407 ' O ' " O2'" ' B' ' 518' ' ' ' U' . . . -104.78 37.8 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.236 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.502 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -134.75 -56.93 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -98.39 -27.6 14.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 108.31 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.9 tptm 92.8 29.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 10.4 mt-10 -105.56 146.28 29.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.51 138.67 38.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.318 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.88 -20.63 5.99 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.575 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 31.3 p-80 -142.41 164.18 30.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 0.741 . . . . 0.0 109.59 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.09 162.93 12.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.049 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.498 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.93 -37.36 76.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -66.53 -10.93 49.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -128.35 26.64 5.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.575 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.7 t -68.51 129.63 92.55 Favored Pre-proline 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.468 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.05 0.56 8.78 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.484 1.781 . . . . 0.0 110.982 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -99.63 -18.87 17.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -48.28 105.41 0.49 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -178.62 4.3 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.523 1.802 . . . . 0.0 111.021 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.83 94.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.374 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -139.71 -179.23 17.49 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -57.86 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.166 0 C-N-CA 120.994 -2.503 . . . . 0.0 110.964 0.098 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.91 158.56 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.285 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -85.03 157.28 31.93 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 74.08 4.12 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.451 1.763 . . . . 0.0 111.034 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.44 99.12 0.18 Allowed Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 0.0 110.334 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 63.44 5.99 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.472 1.775 . . . . 0.0 111.0 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.61 160.53 39.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.31 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.8 t -115.83 140.5 49.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 61.01 162.0 0.06 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.057 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 54.31 99.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.612 1.195 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.6 pp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.152 . . . . 0.0 109.344 179.947 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 517' ' ' ' U' . . . . . 0.561 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.502 -2.054 2 C1'-O4'-C4' 116.546 7.717 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 518' ' ' ' U' . . . . . 0.561 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.282 -10.87 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 519' ' ' ' U' . . . . . 0.409 ' C5 ' ' HE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 C1'-O4'-C4' 117.229 8.477 . 0.257 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.142 -10.97 . 0.353 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 521' ' ' ' G' . . . . . 0.498 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.16 -10.243 . 0.036 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 91.054 -10.319 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 523' ' ' ' U' . . . . . 0.591 " O5'" ' C2 ' ' B' ' 523' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.032 0 C3'-C2'-O2' 102.696 -3.656 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.0 m-20 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -65.11 -9.13 20.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -126.57 30.28 5.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -113.43 -179.77 3.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.263 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -119.43 132.02 55.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 108.297 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.4 37.42 1.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -132.05 -52.79 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.951 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.554 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.5 p -109.71 -22.06 12.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.554 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.61 24.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.438 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 10.5 tp10 -82.28 156.73 24.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -115.56 113.67 23.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.363 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.46 -53.05 0.66 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.535 1.147 . . . . 0.0 110.954 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 12.7 p80 -100.51 165.73 11.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 109.598 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -101.06 162.08 13.14 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.07 -38.83 80.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.46 -8.4 46.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -126.12 17.25 7.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.81 130.49 91.67 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 108.319 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.41 8.95 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.48 1.779 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -105.8 11.27 32.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.3 mmm180 -65.72 -9.04 24.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.57 1.169 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -126.53 28.35 5.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.318 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -112.97 -177.7 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.22 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -114.82 137.18 52.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 108.33 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -107.34 39.6 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.274 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.531 ' CE2' ' HG2' ' A' ' 42' ' ' LYS . 1.5 t80 -136.76 -51.12 0.67 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -106.07 -23.7 12.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.12 26.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -179.93 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.427 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 25.7 tt0 -88.15 167.95 13.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.427 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -127.0 120.59 29.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.28 -38.29 1.78 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.463 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 24.3 p80 -117.35 161.81 18.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 0.0 109.615 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -96.96 160.46 14.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 108.043 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.96 -42.2 79.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -62.69 -13.61 34.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.58 1.175 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -124.42 24.41 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.442 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 38.7 t -68.07 126.8 93.08 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 108.379 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.463 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.66 8.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -179.931 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -97.19 -19.59 18.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 42' ' ' LYS . . . . . 0.531 ' HG2' ' CE2' ' A' ' 28' ' ' TYR . 4.9 mmtm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -64.71 -10.52 27.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.361 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.69 29.18 4.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.587 1.179 . . . . 0.0 109.272 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -118.32 123.87 46.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.166 . . . . 0.0 110.353 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.9 t -59.44 132.5 54.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.167 . . . . 0.0 108.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.11 37.14 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.8 t80 -132.44 -50.51 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.037 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.4 p -108.32 -23.24 11.99 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.472 1.108 . . . . 0.0 108.343 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.541 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.81 26.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.214 179.888 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.522 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 6.3 mm-40 -101.09 130.01 47.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.327 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.48 135.72 33.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.81 -33.7 2.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.456 ' CE1' ' HD3' ' A' ' 40' ' ' PRO . 30.0 p80 -128.81 162.52 27.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 0.759 . . . . 0.0 109.641 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -96.41 160.23 14.52 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.58 -35.47 74.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.5 mttm -68.45 -8.93 45.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 0.0 109.365 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.1 20.71 5.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.7 t -64.16 131.84 95.12 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 108.317 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.456 ' HD3' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.99 0.58 8.73 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.428 1.752 . . . . 0.0 111.002 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 55.0 tttp -96.7 -19.37 19.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.939 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 41.5 m-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -12.74 19.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.28 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 49.0 p-10 -119.66 33.51 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HG3' ' CD ' ' A' ' 32' ' ' LYS . 1.4 mt-30 -115.99 176.66 4.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.276 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.7 t -113.83 132.96 55.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.46 37.77 1.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.365 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.464 ' CE2' ' CG ' ' A' ' 42' ' ' LYS . 4.5 t80 -133.06 -50.29 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.131 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.53 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -109.01 -22.15 12.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 108.249 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.4 OUTLIER 91.23 25.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.529 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.9 mm-40 -80.51 -177.66 6.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.415 ' CD ' ' HG3' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -139.71 116.78 11.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.313 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.26 -50.71 0.86 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.47 ' CE1' ' HD2' ' A' ' 40' ' ' PRO . 23.4 p80 -100.4 160.94 13.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 0.744 . . . . 0.0 109.647 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m0 -95.6 162.7 13.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 108.012 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.483 ' HB3' ' NZ ' ' A' ' 37' ' ' LYS . . . -57.58 -39.91 77.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.264 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.483 ' NZ ' ' HB3' ' A' ' 36' ' ' ALA . 0.1 OUTLIER -67.99 -14.2 62.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -118.58 16.4 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.44 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 38.1 t -61.69 123.67 78.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.47 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.1 9.3 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.532 1.807 . . . . 0.0 110.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.88 -18.16 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 42' ' ' LYS . . . . . 0.464 ' CG ' ' CE2' ' A' ' 28' ' ' TYR . 10.8 mttt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -67.71 -7.22 25.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.232 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -124.26 24.89 7.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 23.1 mt-30 -112.12 175.83 5.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.9 t -107.21 134.67 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 108.3 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.07 38.34 1.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -133.83 -52.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.34 -18.3 13.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 108.245 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.45 22.93 0.04 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.455 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 6.1 tp10 -85.26 131.96 34.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -93.0 119.71 32.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.09 -51.16 0.77 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.564 1.165 . . . . 0.0 110.93 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.407 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 14.9 p80 -105.72 159.45 15.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 0.0 109.627 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -93.96 162.38 13.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 107.937 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.35 -43.31 83.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.2 mmtm -66.36 -11.03 48.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.89 9.37 11.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.407 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 34.3 t -61.84 126.86 88.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 108.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.22 9.17 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.467 1.772 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -95.06 -19.75 19.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 -179.976 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.461 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 mmt180 -64.86 -10.29 27.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.417 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 36.5 p30 -131.41 29.58 4.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.416 1.072 . . . . 0.0 109.35 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.461 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.2 tt0 -118.38 117.53 29.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.572 1.17 . . . . 0.0 110.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -61.62 133.88 56.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 108.321 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.04 34.9 2.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.5 t80 -131.47 -60.32 0.94 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.5 p -95.34 -30.56 13.87 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.526 1.141 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.14 29.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.482 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -109.4 129.46 55.54 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.462 1.101 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.4 OUTLIER -85.23 141.76 29.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.359 179.948 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.31 -35.06 2.67 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.557 1.16 . . . . 0.0 110.985 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.1 p-80 -127.26 170.52 12.36 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.495 0.762 . . . . 0.0 109.594 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m0 -103.08 158.17 16.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.046 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.73 -37.58 73.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 30.2 mttm -63.91 -16.24 60.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -125.28 29.11 6.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.6 t -68.62 132.09 91.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.563 1.165 . . . . 0.0 108.305 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.7 Cg_endo -74.99 0.8 8.46 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.517 1.799 . . . . 0.0 111.034 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.83 -18.96 17.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.944 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.5 tpt180 -65.72 -12.91 57.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.348 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -127.3 24.63 6.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -108.4 119.25 38.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.273 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.8 t -53.87 130.27 36.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 108.352 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.83 36.18 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.5 t80 -131.03 -51.1 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.9 p -108.41 -22.84 12.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.554 1.159 . . . . 0.0 108.258 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.58 27.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.499 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 42.2 mt-10 -103.15 123.46 46.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -82.92 136.69 34.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.87 -24.09 4.89 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.514 1.134 . . . . 0.0 111.046 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CE1' ' HD3' ' A' ' 40' ' ' PRO . 28.8 p80 -139.87 155.51 47.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 0.78 . . . . 0.0 109.648 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.79 160.89 17.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 107.992 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.13 -34.49 73.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 109.239 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp -68.76 -9.02 48.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -127.06 19.29 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.918 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.3 t -64.64 131.68 95.19 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.079 . . . . 0.0 108.311 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.447 ' HD3' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.02 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.809 . . . . 0.0 111.02 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -93.07 -20.31 20.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 179.962 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.388 -0.597 . . . . 0.0 109.388 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.78 -11.95 21.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.4 p30 -121.38 32.55 5.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.168 . . . . 0.0 109.32 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.451 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -106.06 176.59 5.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.3 t -120.11 126.09 49.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 108.331 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.54 34.59 1.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 -179.925 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.0 t80 -128.16 -54.78 1.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 111.058 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -106.52 -24.3 12.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.426 1.079 . . . . 0.0 108.375 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.53 25.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.532 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.3 tm-20 -91.5 165.9 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.456 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 3.8 mtpt -123.31 129.41 51.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.0 -28.06 4.19 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.47 1.106 . . . . 0.0 110.969 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.6 p-80 -129.47 162.58 27.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 109.631 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -97.76 159.31 15.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.167 . . . . 0.0 107.949 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.51 -35.41 74.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -68.7 -8.68 44.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -129.57 18.08 5.8 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.563 1.164 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -58.79 132.16 86.32 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.435 1.085 . . . . 0.0 108.252 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.08 0.77 8.54 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.407 1.74 . . . . 0.0 111.019 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -93.42 -20.68 20.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.568 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 22.5 mttt . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.955 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.401 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -63.68 -11.2 23.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 110.301 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -127.66 31.77 5.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 109.273 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.464 ' HG3' ' CB ' ' A' ' 32' ' ' LYS . 2.3 tt0 -114.54 178.11 4.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.6 t -109.38 130.22 55.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 108.369 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.23 36.31 2.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -130.49 -51.46 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 0.0 110.959 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.545 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -108.31 -22.83 12.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 91.18 26.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.4 OUTLIER -95.67 136.0 36.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 110.308 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.464 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -94.36 128.37 40.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.47 -44.07 1.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.9 p-80 -116.31 157.65 24.65 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 0.73 . . . . 0.0 109.62 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m95 -92.45 161.14 14.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 108.019 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.77 -34.07 72.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.143 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.7 -9.48 44.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.483 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.76 23.59 5.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.503 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.4 t -66.66 131.78 94.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 108.299 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.553 1.817 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 31.7 tttp -92.13 -19.97 21.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 15.7 mttt . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -65.44 -9.44 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.332 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -125.87 29.52 5.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 1.08 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -114.92 -178.87 3.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.16 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -113.86 135.1 54.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 108.25 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.62 37.51 2.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.515 ' CE1' ' CE ' ' A' ' 42' ' ' LYS . 4.5 t80 -133.73 -55.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.3 p -100.65 -29.63 12.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.65 28.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.452 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.4 tm-20 -94.3 172.68 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.579 1.174 . . . . 0.0 110.298 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 15.2 pttp -128.75 129.08 45.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.34 -35.27 2.62 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.54 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.4 p-80 -121.43 160.78 23.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 0.797 . . . . 0.0 109.608 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -97.35 161.08 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 107.944 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.6 -36.96 74.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.64 -12.48 46.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -130.42 30.48 4.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.54 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.9 t -69.82 128.47 91.86 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 108.29 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.437 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 0.52 8.78 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -110.37 12.32 23.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 42' ' ' LYS . . . . . 0.515 ' CE ' ' CE1' ' A' ' 28' ' ' TYR . 5.6 mmtp . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.5 t0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.1 mmm180 -67.49 -7.51 26.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -132.32 23.03 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -113.53 125.0 53.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.296 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -56.57 129.46 40.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 108.295 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.88 35.62 1.99 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 13.0 t80 -129.86 -52.07 1.14 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.547 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -108.22 -23.63 11.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.298 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.547 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 90.96 27.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.505 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.0 mt-10 -99.82 121.02 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.335 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -79.0 136.29 37.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.61 -43.4 1.32 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 0.0 111.049 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.41 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 25.6 p80 -119.18 155.86 30.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 0.723 . . . . 0.0 109.573 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -90.39 162.03 15.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 108.031 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.75 -35.01 73.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.259 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.63 -9.85 46.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -128.54 23.47 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.409 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 37.5 t -68.35 127.9 93.19 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.41 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.04 -14.71 20.97 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.465 1.771 . . . . 0.0 110.94 -179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.09 -12.36 59.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 66.8 mttt . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.5 t0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -65.94 -8.97 25.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -125.95 28.56 6.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.2 mt-30 -107.73 -175.46 2.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.6 t -118.23 138.09 52.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.448 1.092 . . . . 0.0 108.333 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.79 39.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.562 ' CE2' ' HE2' ' A' ' 41' ' ' LYS . 1.5 t80 -136.35 -52.13 0.71 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -110.0 -22.07 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 108.266 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 90.9 24.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.436 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 31.0 tp10 -82.01 156.26 24.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 110.271 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -115.81 116.14 27.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.59 -40.84 1.45 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 7.5 p80 -114.37 159.65 20.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 0.812 . . . . 0.0 109.567 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -96.43 163.9 12.86 Favored 'General case' 0 C--N 1.326 -0.425 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.44 -40.02 81.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 0.0 109.361 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -67.9 -10.03 49.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.73 20.45 8.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.6 t -72.86 126.51 90.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 108.297 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.26 9.13 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.423 1.749 . . . . 0.0 110.969 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.562 ' HE2' ' CE2' ' A' ' 28' ' ' TYR . 6.7 ttpt -85.16 -19.73 31.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 42' ' ' LYS . . . . . 0.548 ' HG3' ' CE2' ' A' ' 28' ' ' TYR . 26.8 mttt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.9 t0 . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -67.38 -7.35 24.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.247 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -125.13 25.82 7.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 23.0 mt-30 -111.03 174.82 5.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.921 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 38.3 t -111.03 134.93 52.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 108.25 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.94 38.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -134.24 -53.61 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 111.02 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.9 p -109.46 -21.13 12.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.414 1.071 . . . . 0.0 108.264 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.27 23.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.44 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 5.9 tm-20 -80.49 155.42 27.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.352 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.44 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 6.5 tttt -114.21 115.87 28.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.17 -47.87 0.91 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.556 1.16 . . . . 0.0 110.997 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 8.5 p80 -106.54 165.11 11.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 0.753 . . . . 0.0 109.556 -179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m0 -101.77 165.41 11.22 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -55.85 -48.79 74.87 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' A' ' 38' ' ' ASP . 0.0 OUTLIER -63.46 -13.54 41.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ASP . . . . . 0.421 ' N ' ' HD2' ' A' ' 37' ' ' LYS . 3.3 t0 -117.19 15.61 14.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.5 t -69.29 122.95 87.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.267 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.93 0.11 9.27 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.491 1.785 . . . . 0.0 111.047 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -85.75 -18.98 31.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 33.1 mttt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.983 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.406 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -10.59 25.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 32.1 p-10 -133.02 30.18 4.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.421 1.076 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.406 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 25.1 tt0 -119.44 125.09 48.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.1 t -59.67 132.25 53.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 108.254 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.68 35.1 2.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.582 1.176 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.5 t80 -131.02 -59.31 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 111.081 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.9 p -96.66 -29.69 13.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 108.348 179.922 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.24 28.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.474 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.6 tt0 -103.07 132.75 49.1 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.472 1.108 . . . . 0.0 110.337 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.35 134.15 34.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.15 -39.54 1.74 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.551 1.157 . . . . 0.0 110.97 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.497 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.2 p-80 -122.35 160.04 26.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 0.757 . . . . 0.0 109.534 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -95.1 161.16 14.24 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.05 -35.43 73.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.923 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.17 -12.07 47.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -129.39 29.03 5.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.497 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -71.01 131.73 87.07 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 108.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 0.58 8.72 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 29.8 tttp -95.36 -18.55 20.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.249 -179.991 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.443 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 2.9 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.1 tpt180 -65.0 -10.5 30.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -132.43 28.52 4.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.443 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -120.52 129.1 53.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.319 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.1 t -59.56 129.11 40.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 108.242 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.54 36.25 1.81 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.3 t80 -130.82 -52.24 1.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 111.019 179.919 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.553 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -108.01 -23.52 11.97 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.601 1.188 . . . . 0.0 108.279 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.553 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 91.56 26.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.345 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.541 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -93.93 118.79 31.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.1 tttt -78.03 124.58 28.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.55 -54.0 0.72 Allowed Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.511 1.132 . . . . 0.0 111.061 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 19.3 p80 -106.69 158.22 17.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 0.721 . . . . 0.0 109.603 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -92.92 160.43 14.91 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.64 -34.9 73.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -10.17 40.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -130.36 28.57 4.95 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -75.14 131.56 78.26 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 108.311 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.535 1.808 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.43 -20.85 22.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.8 mttt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.227 -179.935 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.99 -8.13 27.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -131.76 24.47 4.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -105.4 116.23 31.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.351 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.1 t -51.88 131.4 30.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 36.59 2.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.4 t80 -133.45 -55.05 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.963 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.537 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 32.1 p -106.01 -7.65 17.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.248 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.463 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 74.82 24.52 1.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.537 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 4.0 tt0 -91.56 124.97 36.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.369 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.86 119.77 31.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.09 -23.77 2.25 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.558 1.161 . . . . 0.0 110.965 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.464 ' CE1' ' HD3' ' A' ' 40' ' ' PRO . 29.7 p80 -137.85 158.25 44.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.601 0.824 . . . . 0.0 109.625 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.63 157.22 18.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 107.969 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.27 -33.62 69.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.9 mtmt -66.73 -19.51 65.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.47 20.66 14.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.459 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 36.6 t -64.33 128.93 93.81 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 0.0 108.336 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.464 ' HD3' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.0 0.37 8.99 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.48 1.779 . . . . 0.0 110.969 -179.934 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -97.26 -19.11 18.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.1 mttt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.441 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -64.89 -10.45 28.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ASP . . . . . 0.405 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.9 OUTLIER -129.34 29.58 5.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.441 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 8.8 tt0 -119.94 117.45 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -61.88 136.14 57.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.554 1.159 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.05 36.53 2.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 7.4 t80 -133.24 -56.68 0.91 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.615 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -98.77 -32.48 11.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 108.337 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.615 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 98.37 29.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.589 1.181 . . . . 0.0 109.278 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.467 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.2 tm-20 -111.63 128.92 56.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.112 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.405 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -84.59 144.92 28.32 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.339 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.25 -33.02 3.6 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.6 p-80 -129.24 169.54 14.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 0.75 . . . . 0.0 109.583 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.3 m0 -102.05 158.18 16.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 107.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.67 -36.13 71.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.1 mtmm -65.58 -17.67 64.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -122.02 25.71 8.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.5 t -65.86 132.1 94.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.439 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.76 8.51 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.593 1.838 . . . . 0.0 110.971 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.82 -19.84 19.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.2 mttt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.419 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.96 -12.23 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.244 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -126.33 34.86 4.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.419 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -111.93 -178.63 3.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.355 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.1 t -118.38 133.65 55.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 108.332 179.91 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.97 37.78 1.98 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -133.06 -52.17 0.9 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.383 1.052 . . . . 0.0 111.051 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.77 -17.05 13.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 86.66 23.05 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.454 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 16.4 tp10 -79.78 154.94 28.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.434 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -115.04 115.14 26.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.97 -49.44 0.83 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.461 1.101 . . . . 0.0 110.999 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.431 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 9.9 p80 -104.85 160.4 15.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 0.777 . . . . 0.0 109.564 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.46 162.83 13.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.58 -38.79 75.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.78 -15.61 63.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -116.64 14.16 15.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.431 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 36.1 t -64.06 122.3 76.6 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.21 9.19 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.497 1.788 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.32 -19.83 20.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.7 mttt . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.58 1.175 . . . . 0.0 109.225 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 12.2 t0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.4 mmm180 -68.36 -6.11 22.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.343 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -129.98 22.9 5.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -105.05 -176.69 3.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -120.02 129.07 54.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.259 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.28 35.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.521 ' CZ ' ' HG3' ' A' ' 42' ' ' LYS . 10.8 t80 -129.82 -54.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.484 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.8 p -108.32 -15.24 14.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 108.258 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.449 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 2.6 mmtt 83.63 24.18 0.13 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.275 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.484 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 27.1 tt0 -88.0 150.98 23.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.287 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.52 125.02 53.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.95 -27.96 3.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.995 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.4 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 29.0 p80 -130.07 163.85 25.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 0.771 . . . . 0.0 109.577 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -97.73 161.65 13.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 108.021 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -42.08 82.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.558 1.161 . . . . 0.0 109.331 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 mtmt -67.2 -10.31 49.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -121.94 14.29 10.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.231 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.4 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 38.9 t -63.29 131.35 94.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 108.286 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 0.62 8.7 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.455 1.766 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 26.7 tttp -111.56 15.0 21.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.241 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 42' ' ' LYS . . . . . 0.521 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.457 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.6 -7.99 24.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.325 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -128.94 27.12 5.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.457 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 8.4 mt-30 -108.61 178.38 4.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.561 1.163 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.7 t -109.64 135.16 51.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.327 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.78 37.8 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.236 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.5 t80 -134.75 -56.93 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -98.39 -27.6 14.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 108.31 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.9 tptm 92.8 29.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 10.4 mt-10 -105.56 146.28 29.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.412 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -101.51 138.67 38.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.88 -20.63 5.99 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.553 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 31.3 p-80 -142.41 164.18 30.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 0.741 . . . . 0.0 109.59 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.09 162.93 12.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.049 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.93 -37.36 76.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -66.53 -10.93 49.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -128.35 26.64 5.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.553 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.7 t -68.51 129.63 92.55 Favored Pre-proline 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.468 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.05 0.56 8.78 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.484 1.781 . . . . 0.0 110.982 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -99.63 -18.87 17.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 -179.976 . . . . . . . . 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 . . . . . . . . . . . . . 9.8 t -103.89 136.28 43.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.414 ' O ' HG13 ' A' ' 3' ' ' VAL . 14.4 p -150.41 116.37 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 77.3 t -139.46 140.0 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.345 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.2 m -89.89 119.63 30.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.013 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.12 -128.77 0.16 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.492 1.12 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.6 pm0 -109.33 161.69 15.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.91 154.7 50.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -125.53 -59.21 1.38 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -118.08 94.88 4.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.08 160.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -106.66 167.92 9.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 153.03 59.35 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . 0.453 ' HA3' " H4'" ' B' ' 520' ' ' ' U' . . . -67.45 125.71 24.0 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -167.66 99.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 0.771 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.96 85.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.94 130.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 110.285 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.2 OUTLIER -138.92 40.58 2.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 64.14 -77.48 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.029 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -168.63 31.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.63 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -40.98 105.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.404 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 20.0 m-20 -79.84 154.33 28.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.503 ' NH2' ' C4 ' ' B' ' 522' ' ' ' C' . 0.6 OUTLIER -65.11 -9.13 20.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -126.57 30.28 5.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -113.43 -179.77 3.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.263 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -119.43 132.02 55.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 108.297 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.63 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -101.4 37.42 1.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.596 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 3.2 t80 -132.05 -52.79 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.951 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.554 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.5 p -109.71 -22.06 12.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.554 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.61 24.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.438 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 10.5 tp10 -82.28 156.73 24.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -115.56 113.67 23.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.363 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.46 -53.05 0.66 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.535 1.147 . . . . 0.0 110.954 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.422 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 5.9 p-80 -100.51 165.73 11.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 109.598 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -101.06 162.08 13.14 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.515 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.07 -38.83 80.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.46 -8.4 46.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -126.12 17.25 7.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.81 130.49 91.67 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 108.319 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.41 8.95 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.48 1.779 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -105.8 11.27 32.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mttt -73.45 153.42 89.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 55.8 4.03 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.503 1.791 . . . . 0.0 111.007 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -134.0 140.92 47.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 60.92 176.9 1.8 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -35.57 2.88 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 121.014 -2.494 . . . . 0.0 110.982 0.024 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -146.38 117.4 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.302 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 125.46 81.61 0.45 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 89.33 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.486 1.782 . . . . 0.0 111.025 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.17 96.71 0.75 Allowed Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -172.99 1.41 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 6.5 tp60 45.18 88.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 14.9 m -68.23 152.57 45.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.439 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.45 -54.4 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 110.009 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.2 tt -88.96 144.6 26.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.409 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.994 2 O4'-C4'-C3' 91.478 -10.016 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.596 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.941 1 O4'-C4'-C3' 90.454 -10.747 . 0.021 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.472 ' OP2' " C5'" ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 117.093 8.325 . 0.01 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.453 " H4'" ' HA3' ' A' ' 14' ' ' GLY . . . . . . . . 0 C3'--C2' 1.503 -1.958 1 O4'-C4'-C3' 90.134 -10.976 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.515 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.985 2 O4'-C4'-C3' 94.032 -8.191 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . 0.503 ' C4 ' ' NH2' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.875 2 O4'-C4'-C3' 90.941 -10.399 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 O4'-C4'-C3' 92.438 -9.33 . 0.0 OUTLIER '7D dist 1a' 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 1.453 -0.307 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -152.25 117.92 5.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 72.7 t -151.75 138.48 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -124.78 140.38 48.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.5 p -152.64 145.62 24.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.0 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -164.88 167.84 38.81 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.546 1.154 . . . . 0.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 14.5 mm-40 -89.36 136.63 32.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 0.748 . . . . 0.0 110.281 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -168.29 121.47 0.87 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.0 pt20 -116.07 168.93 9.65 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.453 1.096 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.6 m-20 -118.85 169.3 9.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.3 mmt85 -151.24 -55.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -84.96 101.26 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.259 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 44.35 -160.84 0.09 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 111.006 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.87 103.1 0.2 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.459 ' O ' ' CZ ' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -142.4 -58.52 0.45 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.584 0.814 . . . . 0.0 110.286 -179.959 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.459 ' CZ ' ' O ' ' A' ' 15' ' ' GLU . 0.1 OUTLIER -130.36 107.87 9.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.167 . . . . 0.0 110.293 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -112.53 116.56 30.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.132 . . . . 0.0 110.316 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.59 ' HD2' HD12 ' A' ' 21' ' ' LEU . 8.0 mtm180 -125.85 56.62 1.39 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.515 1.134 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.7 m 62.81 -79.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.418 1.073 . . . . 0.0 109.976 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.3 tt0 -160.8 34.42 0.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.337 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.804 HD13 ' O ' ' A' ' 21' ' ' LEU . 0.9 OUTLIER -83.36 106.03 14.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 109.288 -179.926 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.43 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 6.5 m-20 -70.45 159.71 33.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.3 mmm180 -65.72 -9.04 24.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.57 1.169 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -126.53 28.35 5.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.318 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -112.97 -177.7 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.22 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -114.82 137.18 52.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 108.33 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.486 ' HB3' " H4'" ' B' ' 519' ' ' ' U' . . . -107.34 39.6 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.274 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 1.5 t80 -136.76 -51.12 0.67 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -106.07 -23.7 12.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.12 26.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -179.93 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.427 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 25.7 tt0 -88.15 167.95 13.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.427 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -127.0 120.59 29.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.28 -38.29 1.78 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.515 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -117.35 161.81 18.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 0.0 109.615 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -96.96 160.46 14.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 108.043 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.588 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -56.96 -42.2 79.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -62.69 -13.61 34.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.58 1.175 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -124.42 24.41 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.515 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.7 t -68.07 126.8 93.08 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 108.379 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.66 8.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -97.19 -19.59 18.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.531 ' HG2' ' CE2' ' A' ' 28' ' ' TYR . 4.9 mmtm -50.11 106.43 0.64 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 119.0 5.48 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.045 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -50.73 133.2 26.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.425 1.078 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 135.77 -178.38 18.73 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.482 1.114 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 154.88 99.93 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 120.979 -2.509 . . . . 0.0 111.025 -0.04 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.2 mmt180 -94.81 81.6 3.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.092 . . . . 0.0 110.313 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 96.49 -162.1 22.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 145.04 30.9 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.515 1.797 . . . . 0.0 110.974 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 12.4 mtm180 -116.63 87.05 19.9 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.169 . . . . 0.0 110.255 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -57.99 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.799 . . . . 0.0 110.977 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.46 ' O ' ' C ' ' A' ' 53' ' ' THR . 2.8 tt0 -175.96 -53.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.753 HG23 ' O ' ' A' ' 53' ' ' THR . 4.8 t 33.57 48.78 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 110.432 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.3 m 58.51 160.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.915 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 10.4 mp 65.87 111.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 109.269 179.96 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.962 2 O4'-C4'-C3' 91.358 -10.101 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.004 3 O4'-C4'-C3' 91.333 -10.12 . 0.071 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.486 " H4'" ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 C1'-O4'-C4' 117.247 8.497 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.506 " C2'" ' OP1' ' B' ' 521' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.503 -2.029 2 O4'-C4'-C3' 91.004 -10.354 . 0.062 9a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.588 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.195 -10.218 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.875 2 O4'-C4'-C3' 91.866 -9.738 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.962 2 O4'-C4'-C3' 91.624 -9.912 . 0.0 OUTLIER '7D dist 9a' 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 -0.339 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 70.5 p -117.24 159.06 23.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.135 . . . . 0.0 110.423 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.539 HG12 HG22 ' A' ' 4' ' ' VAL . 70.2 t -89.77 98.77 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.539 HG22 HG12 ' A' ' 3' ' ' VAL . 21.4 m 40.48 62.85 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.241 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.4 m -136.37 164.97 26.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.554 1.159 . . . . 0.0 110.029 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 153.18 -115.71 0.69 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.432 1.083 . . . . 0.0 111.022 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -92.05 150.86 20.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 0.779 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -64.7 0.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.341 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.4 tt0 -177.19 91.53 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.97 122.72 8.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.56 98.11 2.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.43 1.081 . . . . 0.0 110.332 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.2 tt0 53.53 93.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.606 1.191 . . . . 0.0 110.349 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -138.78 76.63 0.34 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.465 1.103 . . . . 0.0 111.071 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.32 162.4 12.78 Favored Glycine 0 CA--C 1.529 0.967 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -130.29 104.23 7.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -174.2 100.6 0.1 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.122 . . . . 0.0 110.258 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.434 ' C ' ' N ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -79.88 91.33 5.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.853 ' HG2' HD12 ' A' ' 21' ' ' LEU . 3.8 mtm180 39.81 29.44 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.208 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.434 ' N ' ' C ' ' A' ' 17' ' ' ARG . 0.1 OUTLIER -38.81 -51.62 1.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.023 179.957 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -129.61 44.23 3.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.853 HD12 ' HG2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -106.24 85.01 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER -68.09 162.93 23.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -64.71 -10.52 27.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.361 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.69 29.18 4.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.587 1.179 . . . . 0.0 109.272 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -118.32 123.87 46.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.166 . . . . 0.0 110.353 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.9 t -59.44 132.5 54.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.167 . . . . 0.0 108.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' HB2' ' CD2' ' A' ' 21' ' ' LEU . . . -103.11 37.14 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 4.8 t80 -132.44 -50.51 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.037 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.4 p -108.32 -23.24 11.99 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.472 1.108 . . . . 0.0 108.343 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.541 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.81 26.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.214 179.888 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.522 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 6.3 mm-40 -101.09 130.01 47.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.327 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.48 135.72 33.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.81 -33.7 2.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.504 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.2 p-80 -128.81 162.52 27.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 0.759 . . . . 0.0 109.641 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.5 ' CH2' ' C5 ' ' B' ' 522' ' ' ' C' . 4.2 m0 -96.41 160.23 14.52 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.437 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.58 -35.47 74.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.5 mttm -68.45 -8.93 45.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 0.0 109.365 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.1 20.71 5.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.504 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -64.16 131.84 95.12 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 108.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.58 8.73 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.428 1.752 . . . . 0.0 111.002 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 55.0 tttp -96.7 -19.37 19.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 12.5 mttt -58.67 110.3 2.51 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -55.96 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.531 1.806 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.8 139.92 32.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 130.47 -178.4 17.64 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.542 1.151 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 159.41 98.01 Favored 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 120.961 -2.516 . . . . 0.0 111.009 -0.061 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.51 127.48 34.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.337 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -72.36 -156.87 3.22 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.458 1.099 . . . . 0.0 110.97 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 112.7 3.62 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ARG . . . . . 0.454 ' CG ' ' HD2' ' A' ' 51' ' ' PRO . 7.1 ttp180 -120.69 144.04 37.83 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.454 ' HD2' ' CG ' ' A' ' 50' ' ' ARG . 18.4 Cg_endo -74.99 100.29 1.34 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.545 1.813 . . . . 0.0 111.027 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 4.3 mm100 -126.68 142.7 51.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 21.5 m -128.27 109.7 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.414 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -122.08 132.87 54.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.938 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 mt -136.66 166.25 24.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.243 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.432 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 C1'-O4'-C4' 117.198 8.442 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.93 1 O4'-C4'-C3' 90.954 -10.39 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 C1'-O4'-C4' 117.157 8.397 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.539 ' C2 ' " O5'" ' B' ' 520' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.957 0 C3'-C2'-O2' 102.687 -3.66 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.447 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 O4'-C4'-C3' 91.365 -10.097 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . 0.5 ' C5 ' ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 91.4 -10.072 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.012 3 C1'-O4'-C4' 117.088 8.32 . 0.01 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 1.452 -0.363 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.7 m -137.38 142.3 41.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.336 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.6 m -136.62 132.57 48.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.9 p -169.17 126.72 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.6 p -143.53 153.35 42.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 109.968 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -122.7 134.78 9.79 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.442 1.089 . . . . 0.0 111.007 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -132.63 152.6 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.753 . . . . 0.0 110.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.8 pttm -156.49 155.38 31.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.142 . . . . 0.0 109.257 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.9 tm0? -165.45 110.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.269 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.4 t70 -157.82 140.25 14.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.86 136.74 46.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -88.0 154.41 20.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.285 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 130.51 61.47 0.1 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.422 1.076 . . . . 0.0 110.956 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -91.14 105.12 3.24 Favored Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.054 -0.818 . . . . 0.0 111.054 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -102.26 -61.94 1.33 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 0.767 . . . . 0.0 110.358 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 67.77 114.94 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 110.249 179.915 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.582 ' O ' ' C2 ' ' B' ' 520' ' ' ' U' . 8.7 ttt-85 177.88 129.05 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.369 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 20' ' ' GLN . 49.1 mtm180 -149.71 65.06 0.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.47 97.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.017 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' ARG . 7.2 mt-30 38.85 53.91 2.0 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 110.318 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.424 ' CB ' ' HB3' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -88.61 105.92 17.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 41.5 m-20 -76.6 144.87 39.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -12.74 19.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.28 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 49.0 p-10 -119.66 33.51 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HG3' ' CD ' ' A' ' 32' ' ' LYS . 1.4 mt-30 -115.99 176.66 4.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.276 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.7 t -113.83 132.96 55.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.46 37.77 1.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.365 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.505 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -133.06 -50.29 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.131 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.53 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -109.01 -22.15 12.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 108.249 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.4 OUTLIER 91.23 25.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.529 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.9 mm-40 -80.51 -177.66 6.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.415 ' CD ' ' HG3' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -139.71 116.78 11.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.313 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.26 -50.71 0.86 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 10.4 p-80 -100.4 160.94 13.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 0.744 . . . . 0.0 109.647 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m0 -95.6 162.7 13.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 108.012 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.617 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.58 -39.91 77.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.264 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.483 ' NZ ' ' HB3' ' A' ' 36' ' ' ALA . 0.1 OUTLIER -67.99 -14.2 62.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -118.58 16.4 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.562 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -61.69 123.67 78.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.421 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.1 9.3 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.532 1.807 . . . . 0.0 110.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.88 -18.16 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.464 ' CG ' ' CE2' ' A' ' 28' ' ' TYR . 10.8 mttt -57.19 153.43 25.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 120.28 6.0 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.493 1.786 . . . . 0.0 111.061 179.937 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -100.27 75.81 1.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 75.35 176.3 38.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.549 1.156 . . . . 0.0 110.998 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 142.16 73.92 Favored 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 120.975 -2.511 . . . . 0.0 111.066 -0.125 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.0 ttp180 -83.29 119.6 24.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.12 97.28 0.11 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.488 1.118 . . . . 0.0 110.972 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 85.8 1.49 Allowed 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.454 1.765 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ARG . . . . . 0.461 HH21 HD21 ' A' ' 56' ' ' LEU . 0.4 OUTLIER -51.19 106.85 0.7 Allowed Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.601 1.188 . . . . 0.0 110.317 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -43.49 0.39 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.439 1.757 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 43.46 76.7 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.437 HG23 ' N ' ' A' ' 54' ' ' SER . 5.4 t -108.18 -49.72 3.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.361 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.437 ' N ' HG23 ' A' ' 53' ' ' THR . 0.2 OUTLIER -140.04 83.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.981 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 179.07 178.87 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.461 HD21 HH21 ' A' ' 50' ' ' ARG . 7.1 mp . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.435 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 C1'-O4'-C4' 116.77 7.967 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.505 ' C6 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.963 1 O4'-C4'-C3' 90.655 -10.604 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.86 2 C1'-O4'-C4' 116.968 8.187 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.582 ' C2 ' ' O ' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.966 3 O4'-C4'-C3' 91.501 -9.999 . 0.03 3g . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.617 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 117.265 8.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.949 2 O4'-C4'-C3' 91.302 -10.141 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 O4'-C4'-C3' 91.518 -9.987 . 0.143 3d . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . 0.439 ' C ' ' HG1' ' A' ' 2' ' ' THR . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.439 ' HG1' ' C ' ' A' ' 1' ' ' ALA . 69.3 p 46.66 -172.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 52.2 t -141.42 145.2 25.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.326 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.6 m -92.46 170.05 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 73.6 p -178.05 121.2 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.977 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -125.11 167.68 17.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -141.08 134.84 30.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.753 . . . . 0.0 110.201 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.62 161.71 21.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 109.222 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.9 pt20 -83.99 156.35 22.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -64.39 129.18 38.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.92 116.19 24.82 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.6 pm0 -45.32 149.53 0.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 110.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -126.92 -115.38 1.94 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -101.73 -165.89 27.19 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.608 0.828 . . . . 0.0 111.045 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -160.43 128.39 4.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.575 0.809 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 29.0 mtt180 -109.06 164.74 12.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.527 ' HB3' " H2'" ' B' ' 520' ' ' ' U' . 0.3 OUTLIER -79.38 74.2 6.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.284 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ptt85 -175.9 50.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.92 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 60.6 p -44.0 111.27 0.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.98 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER 38.9 52.7 1.97 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.598 HD13 ' O ' ' A' ' 21' ' ' LEU . 1.6 tm? -122.38 97.38 5.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.443 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 6.5 m-20 -74.18 165.29 25.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -67.71 -7.22 25.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.232 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -124.26 24.89 7.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' HD22 ' A' ' 21' ' ' LEU . 23.1 mt-30 -112.12 175.83 5.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.9 t -107.21 134.67 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 108.3 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' O ' " C4'" ' B' ' 519' ' ' ' U' . . . -104.07 38.34 1.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C4 ' ' B' ' 518' ' ' ' U' . 1.8 t80 -133.83 -52.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.98 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.34 -18.3 13.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 108.245 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.45 22.93 0.04 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.57 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 6.1 tp10 -85.26 131.96 34.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -93.0 119.71 32.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.09 -51.16 0.77 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.564 1.165 . . . . 0.0 110.93 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.8 p-80 -105.72 159.45 15.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 0.0 109.627 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -93.96 162.38 13.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 107.937 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.574 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.35 -43.31 83.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.2 mmtm -66.36 -11.03 48.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.89 9.37 11.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.483 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.84 126.86 88.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 108.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.22 9.17 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.467 1.772 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -95.06 -19.75 19.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -50.71 106.79 0.69 Allowed Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 169.58 22.3 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.46 1.769 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -45.65 146.3 1.14 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 150.4 176.09 23.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 -43.07 0.73 Allowed 'Cis proline' 0 C--N 1.358 1.074 0 C-N-CA 121.027 -2.489 . . . . 0.0 111.003 0.01 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.29 124.34 42.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -136.71 -145.66 5.04 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.439 1.087 . . . . 0.0 110.992 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 86.43 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.468 1.773 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ARG . . . . . 0.432 ' HB3' ' NH1' ' A' ' 50' ' ' ARG . 0.2 OUTLIER -149.73 94.83 3.79 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 127.68 10.89 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.487 1.782 . . . . 0.0 111.04 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -70.14 -61.39 1.79 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.291 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 34.7 p 42.35 62.26 1.74 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.1 t -104.78 -58.41 1.89 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.137 . . . . 0.0 109.98 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -154.18 99.3 2.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 tp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.356 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.444 ' C5 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.022 1 O4'-C4'-C3' 90.844 -10.469 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.598 ' C4 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.939 1 O4'-C4'-C3' 90.875 -10.446 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.444 " C4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.932 2 C1'-O4'-C4' 117.003 8.225 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.527 " H2'" ' HB3' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.878 2 O4'-C4'-C3' 92.432 -9.335 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.574 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.938 1 O4'-C4'-C3' 90.1 -11.0 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.049 2 O4'-C4'-C3' 91.854 -9.747 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . 0.602 ' C2 ' " O5'" ' B' ' 523' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.0 0 C3'-C2'-O2' 102.674 -3.664 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.412 ' O ' HG23 ' A' ' 2' ' ' THR . 6.5 t -151.42 115.17 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.379 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -165.81 159.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.077 . . . . 0.0 109.319 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.8 p -155.31 130.11 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 0.0 109.336 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.5 t -175.46 151.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.999 -179.911 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 143.95 83.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -168.84 133.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 0.766 . . . . 0.0 110.32 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.61 158.04 22.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -128.2 158.44 38.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -149.86 136.29 19.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.78 125.97 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.347 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -132.06 157.48 44.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.912 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 141.59 115.34 1.15 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.546 1.154 . . . . 0.0 110.969 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.7 124.42 4.63 Favored Glycine 0 CA--C 1.531 1.083 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -92.56 142.15 27.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 0.804 . . . . 0.0 110.306 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.24 -59.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 110.331 -179.915 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 177.46 122.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.0 mtm180 -109.75 45.11 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.095 . . . . 0.0 110.31 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 55.31 -93.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.47 38.09 2.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.419 HD21 ' O ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -81.92 91.61 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 -66.18 157.98 29.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 mmt180 -64.86 -10.29 27.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.417 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 36.5 p30 -131.41 29.58 4.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.416 1.072 . . . . 0.0 109.35 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.461 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.2 tt0 -118.38 117.53 29.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.572 1.17 . . . . 0.0 110.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -61.62 133.88 56.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 108.321 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' " C5'" ' B' ' 519' ' ' ' U' . . . -101.04 34.9 2.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.558 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 11.5 t80 -131.47 -60.32 0.94 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.5 p -95.34 -30.56 13.87 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.526 1.141 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.14 29.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.482 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -109.4 129.46 55.54 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.462 1.101 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.4 OUTLIER -85.23 141.76 29.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.359 179.948 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.31 -35.06 2.67 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.557 1.16 . . . . 0.0 110.985 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.1 p-80 -127.26 170.52 12.36 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.495 0.762 . . . . 0.0 109.594 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m0 -103.08 158.17 16.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.046 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.57 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.73 -37.58 73.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 30.2 mttm -63.91 -16.24 60.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -125.28 29.11 6.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.6 t -68.62 132.09 91.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.563 1.165 . . . . 0.0 108.305 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.7 Cg_endo -74.99 0.8 8.46 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.517 1.799 . . . . 0.0 111.034 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.83 -18.96 17.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.401 ' HA ' ' HD3' ' A' ' 43' ' ' PRO . 2.5 mmtp -53.43 149.77 13.79 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 42' ' ' LYS . 18.2 Cg_endo -75.04 179.07 6.46 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.473 1.775 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.17 129.8 43.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 110.246 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -122.27 179.72 16.13 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.449 1.093 . . . . 0.0 111.04 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 177.44 39.09 Favored 'Cis proline' 0 C--N 1.36 1.169 0 C-N-CA 121.007 -2.497 . . . . 0.0 110.987 -0.023 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -155.49 141.24 18.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 72.91 -161.78 54.54 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.498 1.124 . . . . 0.0 111.04 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 115.01 4.16 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.538 1.809 . . . . 0.0 111.04 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.6 ptt-85 -81.25 147.85 61.77 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.567 ' HB2' ' C4 ' ' B' ' 523' ' ' ' U' . 18.6 Cg_endo -74.93 -46.31 0.25 Allowed 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 111.054 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 43.4 tt0 -100.43 107.04 18.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.28 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 m -68.88 118.23 11.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.406 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 59.8 p -116.25 155.2 28.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.628 1.205 . . . . 0.0 110.031 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 tt 64.05 132.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.398 1.061 . . . . 0.0 109.352 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.1 mm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.442 " C5'" ' OP2' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.013 2 O4'-C4'-C3' 91.428 -10.052 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.558 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.935 1 O4'-C4'-C3' 90.006 -11.067 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.408 " C5'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 O4'-C4'-C3' 92.077 -9.588 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 C1'-O4'-C4' 116.67 7.855 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.57 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.933 3 C1'-O4'-C4' 116.999 8.221 . 0.151 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 91.563 -9.955 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . 0.567 ' C4 ' ' HB2' ' A' ' 51' ' ' PRO . . . . . . . . 0 C3'--C2' 1.504 -1.877 2 O4'-C4'-C3' 92.43 -9.336 . 0.287 3d . 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 -0.304 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.5 t -151.41 136.87 17.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.587 1.179 . . . . 0.0 110.433 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -171.59 122.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.5 p -108.72 157.56 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.9 m -100.86 119.52 38.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.959 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -65.3 -172.7 3.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.992 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -120.49 152.54 37.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 0.763 . . . . 0.0 110.324 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -125.07 117.22 23.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -107.82 167.74 9.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.41 141.31 51.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 63.8 mtp180 -119.17 132.67 55.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 110.287 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -133.02 129.5 38.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -59.58 -175.28 0.88 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.534 1.146 . . . . 0.0 111.061 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -143.02 -54.1 0.03 OUTLIER Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -89.04 43.4 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.765 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.93 113.35 8.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.22 64.85 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' GLN . 8.6 mtm180 52.17 68.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' GLN . 98.3 p -44.49 95.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.938 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.4 mm-40 38.62 42.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 110.33 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.56 ' O ' HD13 ' A' ' 21' ' ' LEU . 1.7 tm? -95.41 94.24 7.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.5 OUTLIER -69.67 160.28 31.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.5 tpt180 -65.72 -12.91 57.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.348 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -127.3 24.63 6.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -108.4 119.25 38.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.273 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.8 t -53.87 130.27 36.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 108.352 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.83 36.18 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 8.5 t80 -131.03 -51.1 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.9 p -108.41 -22.84 12.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.554 1.159 . . . . 0.0 108.258 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.58 27.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.499 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 42.2 mt-10 -103.15 123.46 46.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -82.92 136.69 34.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.87 -24.09 4.89 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.514 1.134 . . . . 0.0 111.046 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.462 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 16.3 p-80 -139.87 155.51 47.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 0.78 . . . . 0.0 109.648 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.79 160.89 17.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 107.992 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.474 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -60.13 -34.49 73.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 109.239 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp -68.76 -9.02 48.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -127.06 19.29 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.918 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.462 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -64.64 131.68 95.19 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.079 . . . . 0.0 108.311 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.809 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -93.07 -20.31 20.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -51.39 107.06 0.74 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 165.67 30.83 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.424 1.749 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -42.02 118.29 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.291 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -140.01 -179.16 17.57 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.93 73.24 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.987 0.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -80.7 164.88 22.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 135.43 -145.91 17.94 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.122 . . . . 0.0 110.957 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 75.42 3.72 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.454 1.765 . . . . 0.0 110.98 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -122.56 119.55 28.22 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.305 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.96 89.51 1.15 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.777 . . . . 0.0 110.95 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -171.44 129.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 47.1 m 60.54 145.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.444 1.09 . . . . 0.0 110.47 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 15.4 m -152.98 -57.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.961 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.1 pp -149.04 72.28 1.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.377 -179.899 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.44 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.918 2 O4'-C4'-C3' 94.067 -8.167 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.001 1 O4'-C4'-C3' 91.44 -10.043 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 116.87 8.078 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.467 ' O4 ' ' CB ' ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.927 1 C1'-O4'-C4' 115.102 6.113 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.474 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 O4'-C4'-C3' 91.127 -10.267 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.916 3 C1'-O4'-C4' 116.895 8.106 . 0.038 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.981 2 O4'-C4'-C3' 92.203 -9.498 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.5 HG23 ' O ' ' A' ' 2' ' ' THR . 4.4 t -166.4 109.71 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.411 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.5 p -172.72 163.41 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.378 1.049 . . . . 0.0 109.316 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 m -126.33 131.2 71.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.2 t 167.82 143.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.168 . . . . 0.0 110.011 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 142.24 129.72 2.43 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -172.33 147.12 1.92 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -143.72 172.26 13.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.363 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -128.32 163.05 25.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.588 1.18 . . . . 0.0 110.304 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -116.5 132.33 56.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.33 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.36 146.06 28.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -136.62 168.24 19.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.8 155.05 21.2 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.77 93.36 0.11 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -125.51 171.99 10.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 0.763 . . . . 0.0 110.314 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -79.39 147.12 32.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -63.85 -57.84 8.63 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.44 ' O ' ' N ' ' A' ' 20' ' ' GLN . 8.9 mtm-85 -86.79 53.97 3.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.147 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -39.27 97.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.0 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.5 OUTLIER 38.79 56.66 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 110.287 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.413 HD23 ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -77.54 93.71 4.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -62.81 144.99 56.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.388 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.78 -11.95 21.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.4 p30 -121.38 32.55 5.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.168 . . . . 0.0 109.32 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.451 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -106.06 176.59 5.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.3 t -120.11 126.09 49.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 108.331 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.54 34.59 1.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 -179.925 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.592 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 12.0 t80 -128.16 -54.78 1.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 111.058 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -106.52 -24.3 12.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.426 1.079 . . . . 0.0 108.375 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.53 25.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.532 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.3 tm-20 -91.5 165.9 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.456 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 3.8 mtpt -123.31 129.41 51.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.0 -28.06 4.19 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.47 1.106 . . . . 0.0 110.969 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.6 p-80 -129.47 162.58 27.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 109.631 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -97.76 159.31 15.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.167 . . . . 0.0 107.949 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.439 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.51 -35.41 74.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -68.7 -8.68 44.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -129.57 18.08 5.8 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.563 1.164 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -58.79 132.16 86.32 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.435 1.085 . . . . 0.0 108.252 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.08 0.77 8.54 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.407 1.74 . . . . 0.0 111.019 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.416 ' HE2' ' N3 ' ' B' ' 517' ' ' ' U' . 0.4 OUTLIER -93.42 -20.68 20.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.568 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 22.5 mttt -52.88 107.89 0.96 Allowed Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -75.0 174.18 13.24 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.453 1.765 . . . . 0.0 111.058 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 25.7 ptt85 -138.07 151.06 47.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 141.37 176.27 15.58 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.88 170.21 72.34 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.023 -2.49 . . . . 0.0 111.046 -0.117 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.07 149.94 22.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 169.66 157.21 11.74 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.108 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.77 5.03 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.443 1.76 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 10.4 mmt-85 -72.43 119.8 76.99 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.278 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 172.31 16.63 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.5 1.789 . . . . 0.0 110.965 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.67 ' O ' HD23 ' A' ' 56' ' ' LEU . 13.8 pt20 -57.35 131.97 51.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.8 m 59.99 117.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.407 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.0 m -50.83 163.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 80.68 -74.25 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 52' ' ' GLN . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.526 1.141 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.494 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 C1'-O4'-C4' 117.319 8.577 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.592 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 90.359 -10.815 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 C1'-O4'-C4' 116.892 8.102 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 C1'-O4'-C4' 116.229 7.366 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.439 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 O4'-C4'-C3' 91.983 -9.655 . 0.01 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.966 2 C1'-O4'-C4' 117.197 8.441 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.978 1 O4'-C4'-C3' 90.901 -10.428 . 0.0 OUTLIER . 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 -0.338 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 73.1 p -84.92 85.14 7.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 110.392 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 17.8 m -136.03 64.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 26.9 m -41.57 141.17 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.73 127.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.934 179.908 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -163.87 133.97 3.22 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.548 1.155 . . . . 0.0 110.962 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -103.67 73.09 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 0.793 . . . . 0.0 110.261 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.88 145.01 56.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mp0 -120.37 108.01 13.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -150.99 129.26 11.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.69 138.2 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.58 1.175 . . . . 0.0 110.237 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 18.0 pm0 -141.97 148.57 38.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 172.05 116.12 0.39 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.14 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 164.81 -60.25 0.25 Allowed Glycine 0 CA--C 1.531 1.053 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 64.63 149.81 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.784 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.63 157.86 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.344 179.925 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 33.2 mtt-85 -52.3 123.6 11.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.231 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -84.02 67.64 9.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 110.315 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.25 -150.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 33.3 tt0 -88.18 42.14 1.04 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -94.14 109.89 21.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.5 OUTLIER -80.76 154.71 27.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -63.68 -11.2 23.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 110.301 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -127.66 31.77 5.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 109.273 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.464 ' HG3' ' CB ' ' A' ' 32' ' ' LYS . 2.3 tt0 -114.54 178.11 4.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.6 t -109.38 130.22 55.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 108.369 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.23 36.31 2.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -130.49 -51.46 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 0.0 110.959 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.545 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -108.31 -22.83 12.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 91.18 26.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.4 OUTLIER -95.67 136.0 36.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 110.308 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.464 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -94.36 128.37 40.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.47 -44.07 1.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.9 p-80 -116.31 157.65 24.65 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 0.73 . . . . 0.0 109.62 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m95 -92.45 161.14 14.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 108.019 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.511 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.77 -34.07 72.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.143 . . . . 0.0 109.366 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.7 -9.48 44.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.483 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.76 23.59 5.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.503 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.4 t -66.66 131.78 94.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 108.299 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.553 1.817 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 31.7 tttp -92.13 -19.97 21.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -58.32 110.18 2.38 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -49.68 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.535 1.808 . . . . 0.0 111.063 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -119.49 160.26 22.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.92 175.92 47.07 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 111.044 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -35.66 2.85 Favored 'Cis proline' 0 C--N 1.36 1.141 0 C-N-CA 120.997 -2.501 . . . . 0.0 111.03 -0.039 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.7 ttt180 62.45 95.16 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 110.29 179.932 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -109.63 100.0 1.29 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.56 1.162 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 102.21 1.56 Allowed 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.509 1.794 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.5 95.22 33.4 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 76.24 3.47 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.583 1.833 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 63.2 159.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.329 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 14.4 t -167.46 138.83 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.58 1.175 . . . . 0.0 110.384 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.8 t -173.6 -57.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.03 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.4 tt 60.6 109.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.455 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.932 3 C1'-O4'-C4' 116.27 7.411 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.455 ' C6 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.015 1 O4'-C4'-C3' 90.121 -10.985 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.91 2 C1'-O4'-C4' 116.675 7.861 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.898 1 O4'-C4'-C3' 90.622 -10.627 . 0.383 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.511 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.968 -9.666 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 92.712 -9.135 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 C1'-O4'-C4' 117.232 8.48 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 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 -0.296 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.2 t -167.27 129.06 1.61 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.347 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.6 p -139.54 140.19 37.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.242 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.3 p -146.1 131.05 12.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 109.348 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.53 120.72 0.05 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.524 1.14 . . . . 0.0 109.996 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -133.21 -150.8 6.44 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.564 1.165 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 pt20 -178.79 158.74 1.01 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.77 . . . . 0.0 110.284 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.6 tttm -159.25 65.83 0.4 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.479 1.112 . . . . 0.0 109.225 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.5 tp60 -104.29 128.24 52.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 32.0 t0 -178.18 102.07 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.51 -57.13 4.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 44.4 75.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -100.1 -149.03 23.35 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.544 1.153 . . . . 0.0 111.047 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -83.46 151.14 27.79 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -95.44 134.61 38.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 0.746 . . . . 0.0 110.337 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.0 mtm180 48.18 86.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.244 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -167.43 103.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.61 ' HG2' HD12 ' A' ' 21' ' ' LEU . 25.7 mtp180 -145.35 76.96 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.447 ' O ' ' NZ ' ' A' ' 30' ' ' LYS . 19.0 t -39.71 97.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 38.35 55.85 1.78 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.448 1.092 . . . . 0.0 110.317 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.682 HD11 ' C2 ' ' B' ' 521' ' ' ' G' . 1.6 tm? -128.5 100.29 5.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.7 OUTLIER -69.31 161.34 29.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.427 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 4.1 tpt180 -65.44 -9.44 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.332 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -125.87 29.52 5.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 1.08 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -114.92 -178.87 3.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.16 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -113.86 135.1 54.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 108.25 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.528 ' HB2' ' HG ' ' A' ' 21' ' ' LEU . . . -104.62 37.51 2.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -133.73 -55.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.3 p -100.65 -29.63 12.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.65 28.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.452 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.4 tm-20 -94.3 172.68 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.579 1.174 . . . . 0.0 110.298 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 15.2 pttp -128.75 129.08 45.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.34 -35.27 2.62 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.54 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.4 p-80 -121.43 160.78 23.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 0.797 . . . . 0.0 109.608 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -97.35 161.08 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 107.944 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.545 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.6 -36.96 74.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.64 -12.48 46.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -130.42 30.48 4.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.54 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.9 t -69.82 128.47 91.86 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 108.29 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.437 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 0.52 8.78 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -110.37 12.32 23.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.515 ' CE ' ' CE1' ' A' ' 28' ' ' TYR . 5.6 mmtp -82.14 153.46 69.22 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -52.99 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.539 1.81 . . . . 0.0 111.011 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.73 142.25 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 79.12 -178.98 53.29 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.446 1.091 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.96 0.74 Allowed 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.041 -2.483 . . . . 0.0 111.034 -0.008 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.1 ptt180 -160.19 162.19 33.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.284 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 92.49 97.31 1.39 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.504 1.128 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.88 96.91 1.03 Allowed 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.541 1.811 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 15.7 ttt85 41.27 89.41 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.346 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 58.16 4.81 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.543 1.812 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 54.56 170.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.273 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 33.2 m -106.88 145.89 31.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -81.52 -60.95 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.957 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.21 92.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.028 2 C1'-O4'-C4' 117.081 8.312 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.934 1 O4'-C4'-C3' 90.14 -10.971 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.012 2 C1'-O4'-C4' 117.179 8.422 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 O4'-C4'-C3' 90.742 -10.542 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.682 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.932 1 O4'-C4'-C3' 90.062 -11.027 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.004 1 C1'-O4'-C4' 115.593 6.659 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 C1'-O4'-C4' 116.966 8.185 . 0.0 OUTLIER . 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 -0.332 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.6 t -61.85 142.47 57.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.392 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 29.8 m -141.67 139.79 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -173.99 147.51 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.3 t -162.3 158.09 23.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -145.02 141.55 10.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.52 1.138 . . . . 0.0 110.903 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -83.78 139.44 32.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.388 0.699 . . . . 0.0 110.352 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -101.55 157.7 16.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -88.76 145.07 25.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 110.276 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -97.12 121.59 39.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -83.98 131.52 34.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.162 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -95.57 166.89 11.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.97 -81.23 0.15 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.45 1.094 . . . . 0.0 110.95 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 139.05 -75.26 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -119.93 -59.14 1.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 0.81 . . . . 0.0 110.339 179.904 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.2 ptt180 -101.89 125.39 48.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.48 142.72 46.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.273 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 20' ' ' GLN . 7.3 mtm180 -70.09 91.3 0.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' GLN . 15.0 m -43.96 95.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 38.52 48.0 1.18 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.566 1.167 . . . . 0.0 110.297 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 21' ' ' LEU . 2.2 tm? -125.55 102.56 7.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.353 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.5 t0 -80.44 164.57 22.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.1 mmm180 -67.49 -7.51 26.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -132.32 23.03 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.492 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -113.53 125.0 53.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.296 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -56.57 129.46 40.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 108.295 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.88 35.62 1.99 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.462 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 13.0 t80 -129.86 -52.07 1.14 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.551 ' HA ' ' C4 ' ' B' ' 518' ' ' ' U' . 29.7 p -108.22 -23.63 11.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.298 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.547 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 90.96 27.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.505 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.0 mt-10 -99.82 121.02 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.335 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -79.0 136.29 37.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.61 -43.4 1.32 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 0.0 111.049 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.469 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.4 p-80 -119.18 155.86 30.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 0.723 . . . . 0.0 109.573 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -90.39 162.03 15.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 108.031 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.505 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.75 -35.01 73.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.259 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.63 -9.85 46.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -128.54 23.47 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.469 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.5 t -68.35 127.9 93.19 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -14.71 20.97 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.465 1.771 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.09 -12.36 59.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 66.8 mttt -69.04 113.29 15.41 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 66.83 5.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.518 1.799 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -149.36 127.26 11.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.26 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 164.41 179.8 38.76 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.439 1.087 . . . . 0.0 111.017 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -49.59 0.22 Allowed 'Cis proline' 0 C--N 1.361 1.197 0 C-N-CA 121.039 -2.484 . . . . 0.0 110.979 -0.016 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 175.59 155.23 0.18 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 122.15 152.9 8.75 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.94 113.17 3.73 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.486 1.782 . . . . 0.0 110.983 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 27.0 mtm180 -146.26 95.23 4.74 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 73.15 4.43 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.447 1.762 . . . . 0.0 111.027 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 60.19 92.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 0.0 110.352 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 12.2 t -101.57 161.05 13.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 8.5 t -148.56 150.43 33.32 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.963 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.6 mp 67.19 105.91 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.945 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.415 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.866 2 O4'-C4'-C3' 91.603 -9.926 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.551 ' C4 ' ' HA ' ' A' ' 29' ' ' CYS . . . . . . . . 0 C3'--C2' 1.503 -1.999 1 O4'-C4'-C3' 90.935 -10.403 . 0.082 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 C1'-O4'-C4' 117.068 8.298 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.988 1 C1'-O4'-C4' 115.433 6.481 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.505 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.843 2 O4'-C4'-C3' 91.718 -9.844 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.093 8.326 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.834 3 O4'-C4'-C3' 94.241 -8.042 . 0.463 3a . 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 1.453 -0.325 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 22.2 p -133.27 -53.95 0.9 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 96.1 t 62.45 133.47 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.9 p -142.75 145.66 22.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.2 p -166.81 125.91 1.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.989 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -171.33 162.55 35.23 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.553 1.158 . . . . 0.0 110.929 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -171.4 111.2 0.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.8 108.9 10.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -132.94 167.36 20.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -170.81 96.8 0.22 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -108.82 101.25 10.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.257 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . 0.438 ' HG3' ' CZ ' ' A' ' 16' ' ' ARG . 13.2 mm-40 -127.11 126.1 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 110.291 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -49.16 -62.8 4.4 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 177.88 -73.72 0.07 OUTLIER Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.936 -0.866 . . . . 0.0 110.936 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -48.36 -64.0 0.92 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 0.794 . . . . 0.0 110.296 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.438 ' CZ ' ' HG3' ' A' ' 12' ' ' GLN . 6.6 ttm-85 63.42 84.56 0.14 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.428 ' HG2' ' C2 ' ' B' ' 520' ' ' ' U' . 2.9 mtt180 -179.82 -50.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.292 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.707 ' HB3' HD12 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -139.76 28.19 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.408 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.7 OUTLIER -38.86 -69.07 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 41.4 mt-30 -107.09 45.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.707 HD12 ' HB3' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -82.82 113.08 20.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.5 t0 -89.72 152.2 21.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -65.94 -8.97 25.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -125.95 28.56 6.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.2 mt-30 -107.73 -175.46 2.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.6 t -118.23 138.09 52.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.448 1.092 . . . . 0.0 108.333 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.79 39.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.562 ' CE2' ' HE2' ' A' ' 41' ' ' LYS . 1.5 t80 -136.35 -52.13 0.71 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -110.0 -22.07 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 108.266 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 90.9 24.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.459 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 31.0 tp10 -82.01 156.26 24.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 110.271 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -115.81 116.14 27.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.59 -40.84 1.45 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.459 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.5 p-80 -114.37 159.65 20.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 0.812 . . . . 0.0 109.567 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -96.43 163.9 12.86 Favored 'General case' 0 C--N 1.326 -0.425 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.446 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.44 -40.02 81.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 0.0 109.361 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -67.9 -10.03 49.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.73 20.45 8.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.6 t -72.86 126.51 90.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 108.297 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.26 9.13 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.423 1.749 . . . . 0.0 110.969 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.562 ' HE2' ' CE2' ' A' ' 28' ' ' TYR . 6.7 ttpt -85.16 -19.73 31.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.548 ' HG3' ' CE2' ' A' ' 28' ' ' TYR . 26.8 mttt -66.95 112.84 10.82 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 58.97 5.06 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.473 1.775 . . . . 0.0 110.962 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 12.4 ptm180 -88.35 158.41 18.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -87.47 -178.93 48.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -48.53 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.169 0 C-N-CA 120.985 -2.506 . . . . 0.0 111.041 0.025 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.38 141.68 0.34 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.531 1.145 . . . . 0.0 110.334 179.898 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 133.11 -121.38 2.85 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.006 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 89.6 1.15 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.439 1.757 . . . . 0.0 110.971 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.8 ptt180 -152.16 65.82 6.3 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 89.17 1.18 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.505 1.792 . . . . 0.0 110.938 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -158.35 147.14 18.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.33 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.0 t -71.19 143.5 50.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.359 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 42.5 t -169.71 78.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 110.029 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.7 tp -170.89 76.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.572 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.009 3 C1'-O4'-C4' 117.012 8.236 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.572 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.913 1 O4'-C4'-C3' 90.403 -10.784 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.84 2 C1'-O4'-C4' 117.018 8.242 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.428 ' C2 ' ' HG2' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.966 1 O4'-C4'-C3' 90.153 -10.962 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.446 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.145 -10.253 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 3 C1'-O4'-C4' 115.904 7.005 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.97 2 O4'-C4'-C3' 91.888 -9.723 . 0.0 OUTLIER gamma 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 -0.339 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 34.3 p -119.19 148.98 42.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.417 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -172.49 122.31 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.317 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 4' ' ' VAL . 14.7 m -107.29 113.64 44.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -126.76 138.11 53.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 172.67 100.76 0.14 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -147.33 167.86 23.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 0.732 . . . . 0.0 110.245 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -131.74 -64.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 63.4 80.99 0.22 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -56.28 116.03 2.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.297 -179.922 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 27.2 ttm180 -65.61 105.2 1.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.273 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 60.67 160.04 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.155 . . . . 0.0 110.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -155.57 79.11 0.19 Allowed Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 166.85 -121.0 0.95 Allowed Glycine 0 CA--C 1.529 0.933 0 N-CA-C 111.069 -0.812 . . . . 0.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -169.0 141.29 2.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.285 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.411 ' CG ' ' O2 ' ' B' ' 520' ' ' ' U' . 0.0 OUTLIER -121.37 135.99 55.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.275 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -171.4 -68.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mtt85 -136.72 -45.39 0.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.459 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 0.6 OUTLIER 56.5 50.65 12.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.987 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 19' ' ' SER . 0.8 OUTLIER 82.97 -1.08 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.912 HD11 ' C2 ' ' B' ' 521' ' ' ' G' . 1.1 tm? -68.12 85.81 0.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.452 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 13.9 t0 -53.78 158.26 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -67.38 -7.35 24.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.247 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -125.13 25.82 7.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.4 ' OE1' ' O ' ' A' ' 20' ' ' GLN . 23.0 mt-30 -111.03 174.82 5.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 38.3 t -111.03 134.93 52.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 108.25 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.487 ' HB3' " O2'" ' B' ' 519' ' ' ' U' . . . -102.94 38.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.58 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.1 t80 -134.24 -53.61 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 111.02 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.9 p -109.46 -21.13 12.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.414 1.071 . . . . 0.0 108.264 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.27 23.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.448 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.9 tm-20 -80.49 155.42 27.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.352 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.44 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 6.5 tttt -114.21 115.87 28.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.17 -47.87 0.91 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.556 1.16 . . . . 0.0 110.997 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.448 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.7 p-80 -106.54 165.11 11.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 0.753 . . . . 0.0 109.556 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m0 -101.77 165.41 11.22 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.576 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -55.85 -48.79 74.87 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' A' ' 38' ' ' ASP . 0.0 OUTLIER -63.46 -13.54 41.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.421 ' N ' ' HD2' ' A' ' 37' ' ' LYS . 3.3 t0 -117.19 15.61 14.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.418 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -69.29 122.95 87.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.93 0.11 9.27 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.491 1.785 . . . . 0.0 111.047 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.495 ' CD ' ' O4 ' ' B' ' 518' ' ' ' U' . 1.3 tttp -85.75 -18.98 31.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 33.1 mttt -64.31 112.2 7.16 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -60.54 0.04 OUTLIER 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.536 1.809 . . . . 0.0 111.022 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -169.05 140.52 2.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.244 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -130.82 175.94 19.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 -35.96 2.75 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.088 -2.463 . . . . 0.0 110.94 0.03 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -147.32 91.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -60.92 157.21 31.43 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.513 1.133 . . . . 0.0 110.938 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 166.14 29.82 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.559 1.821 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -169.67 94.51 0.51 Allowed Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 110.273 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 139.7 24.43 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.506 1.793 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.5 122.53 1.03 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 70.7 p -127.32 151.87 48.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.406 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -151.14 156.82 41.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.964 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.8 tt -88.31 159.51 18.05 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.243 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 C1'-O4'-C4' 116.485 7.65 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.58 ' C6 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.026 2 O4'-C4'-C3' 91.293 -10.148 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.501 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.96 3 C1'-O4'-C4' 116.832 8.035 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.411 ' O2 ' ' CG ' ' A' ' 16' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 O4'-C4'-C3' 92.218 -9.487 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.912 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.868 2 O4'-C4'-C3' 91.335 -10.118 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.033 2 O4'-C4'-C3' 91.554 -9.962 . 0.031 3a . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 O4'-C4'-C3' 91.5 -10.0 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.9 t -120.71 140.18 52.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.458 HG13 ' O ' ' A' ' 3' ' ' VAL . 7.9 p -136.11 117.0 18.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.426 HG23 ' O ' ' A' ' 4' ' ' VAL . 34.9 m -135.76 115.87 17.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.379 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.2 p -137.15 163.71 30.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 0.0 110.052 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -102.09 -151.9 24.3 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.565 1.166 . . . . 0.0 110.989 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.6 pt20 -161.79 162.46 29.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mptt 60.26 82.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.62 75.45 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -129.55 157.31 42.41 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.8 ttt180 -177.68 86.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 110.263 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.09 144.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' GLY . . . -61.31 116.18 8.97 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.444 1.09 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . 0.401 ' C ' ' O ' ' A' ' 13' ' ' GLY . . . -37.86 145.42 0.15 Allowed Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.72 125.35 23.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 0.0 110.328 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -91.66 -56.48 3.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 133.27 1.14 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 19' ' ' SER . 2.3 ptt180 179.81 58.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.341 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 18' ' ' ARG . 53.8 p 38.99 -150.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -91.77 36.49 0.96 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 110.291 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.628 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -64.88 104.65 0.88 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 179.93 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.433 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 1.2 t0 -71.27 151.29 44.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.412 1.07 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -10.59 25.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 32.1 p-10 -133.02 30.18 4.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.421 1.076 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.406 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 25.1 tt0 -119.44 125.09 48.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.1 t -59.67 132.25 53.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 108.254 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.628 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -100.68 35.1 2.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.582 1.176 . . . . 0.0 109.335 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.568 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 8.5 t80 -131.02 -59.31 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 111.081 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.9 p -96.66 -29.69 13.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 108.348 179.922 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.24 28.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.474 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.6 tt0 -103.07 132.75 49.1 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.472 1.108 . . . . 0.0 110.337 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.35 134.15 34.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.15 -39.54 1.74 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.551 1.157 . . . . 0.0 110.97 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.497 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.2 p-80 -122.35 160.04 26.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 0.757 . . . . 0.0 109.534 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -95.1 161.16 14.24 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.532 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.05 -35.43 73.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.923 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.17 -12.07 47.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -129.39 29.03 5.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.497 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -71.01 131.73 87.07 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 108.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 0.58 8.72 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 29.8 tttp -95.36 -18.55 20.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm -62.37 111.63 5.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.249 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.38 24.17 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.458 1.768 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -117.75 55.16 0.88 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 105.39 176.44 24.2 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.52 1.138 . . . . 0.0 110.968 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 152.52 98.18 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.007 0.083 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.9 mtm180 -43.21 145.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 132.81 90.23 0.44 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 104.6 1.93 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.443 1.759 . . . . 0.0 110.996 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -131.62 91.24 34.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.393 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -44.99 0.31 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 0.0 110.976 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.47 158.69 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.2 p -92.44 113.04 25.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.419 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.4 m -115.59 130.56 56.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.967 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.7 mp -139.22 -64.39 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.442 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.023 2 O4'-C4'-C3' 91.261 -10.17 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.568 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 O4'-C4'-C3' 90.59 -10.65 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.9 2 C1'-O4'-C4' 116.85 8.055 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.897 3 O4'-C4'-C3' 91.675 -9.875 . 0.095 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.532 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 C1'-O4'-C4' 115.287 6.319 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 O4'-C4'-C3' 94.12 -8.129 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 O4'-C4'-C3' 91.901 -9.714 . 0.01 3a . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 16.6 m -145.76 152.58 39.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.407 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 36.0 m -132.21 129.38 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.1 p -161.04 147.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.592 1.183 . . . . 0.0 109.283 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -124.13 160.94 26.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -133.72 112.83 1.12 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -175.03 166.79 3.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.45 0.735 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.98 89.39 0.64 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -112.7 162.49 15.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -71.87 160.6 32.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.321 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.02 84.78 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.165 . . . . 0.0 110.246 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -136.44 99.67 4.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 158.98 -126.38 1.66 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 95.58 69.58 1.04 Allowed Glycine 0 CA--C 1.531 1.051 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.421 ' HG3' ' N ' ' A' ' 16' ' ' ARG . 3.4 tp10 -172.53 148.23 1.96 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.537 0.787 . . . . 0.0 110.297 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.421 ' N ' ' HG3' ' A' ' 15' ' ' GLU . 0.0 OUTLIER -174.75 -61.7 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.582 1.176 . . . . 0.0 110.311 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -171.09 129.82 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.373 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' CB ' ' O4 ' ' B' ' 520' ' ' ' U' . 3.8 ptt180 -150.43 20.38 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.095 . . . . 0.0 110.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.41 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -38.04 -63.81 0.45 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 0.0 109.943 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -115.35 47.4 1.32 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.251 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.984 HD12 ' O4 ' ' B' ' 520' ' ' ' U' . 0.9 OUTLIER -101.28 89.53 3.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.238 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.459 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 2.9 t0 -80.92 166.52 20.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.45 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 8.1 tpt180 -65.0 -10.5 30.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -132.43 28.52 4.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.443 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -120.52 129.1 53.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.319 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.1 t -59.56 129.11 40.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 108.242 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.514 ' HB2' ' CD2' ' A' ' 21' ' ' LEU . . . -99.54 36.25 1.81 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.587 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 9.3 t80 -130.82 -52.24 1.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 111.019 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.553 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -108.01 -23.52 11.97 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.601 1.188 . . . . 0.0 108.279 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.553 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 91.56 26.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.345 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.541 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -93.93 118.79 31.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.1 tttt -78.03 124.58 28.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.55 -54.0 0.72 Allowed Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.511 1.132 . . . . 0.0 111.061 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.435 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 8.6 p-80 -106.69 158.22 17.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 0.721 . . . . 0.0 109.603 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.544 ' CH2' " H2'" ' B' ' 521' ' ' ' G' . 2.8 m0 -92.92 160.43 14.91 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.459 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.64 -34.9 73.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -10.17 40.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -130.36 28.57 4.95 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -75.14 131.56 78.26 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 108.311 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.535 1.808 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.43 -20.85 22.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.8 mttt -50.73 106.77 0.69 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.227 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 105.18 2.03 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.508 1.794 . . . . 0.0 111.0 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.0 137.96 6.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.567 1.167 . . . . 0.0 110.365 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -59.25 175.85 3.0 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 136.03 43.25 Favored 'Cis proline' 0 C--N 1.359 1.107 0 C-N-CA 121.022 -2.491 . . . . 0.0 110.996 0.059 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.63 146.87 24.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.33 158.31 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.526 1.142 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 149.24 36.36 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.451 1.764 . . . . 0.0 110.997 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 42.9 mtm180 -132.82 148.98 71.64 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.476 1.11 . . . . 0.0 110.239 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -53.15 0.1 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.436 1.756 . . . . 0.0 111.056 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 31.9 tp60 65.03 85.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.2 t -149.8 126.41 10.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.436 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.55 86.34 0.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 12.0 tp -125.37 76.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.338 -179.982 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.602 ' C2 ' " O5'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.032 0 C3'-C2'-O2' 102.731 -3.645 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.587 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.946 3 O4'-C4'-C3' 93.533 -8.548 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.06 2 C1'-O4'-C4' 116.993 8.214 . 0.016 1L . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.984 ' O4 ' HD12 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.966 1 O4'-C4'-C3' 90.158 -10.959 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.544 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.502 -2.069 2 C1'-O4'-C4' 115.516 6.573 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 O4'-C4'-C3' 91.768 -9.808 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.966 2 O4'-C4'-C3' 91.252 -10.177 . 0.01 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.7 t -169.0 153.57 5.69 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.49 1.119 . . . . 0.0 110.452 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.9 p -138.19 137.75 43.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.8 p -171.27 146.04 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.568 1.167 . . . . 0.0 109.241 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.7 148.62 0.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 173.5 154.15 10.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.483 1.115 . . . . 0.0 111.037 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -152.45 120.34 6.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 0.768 . . . . 0.0 110.319 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.7 mttt -118.69 161.14 20.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 10.1 mt-30 -159.27 151.57 21.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -177.47 119.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.2 153.93 18.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -79.47 88.6 5.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 110.323 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -48.5 167.9 0.15 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.517 1.136 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -93.11 178.85 39.12 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.65 -68.59 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 110.307 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 179.79 163.5 1.03 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.533 1.146 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 9.2 mmt85 61.31 154.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.34 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.08 55.93 0.65 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 39.3 -150.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -90.7 32.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.506 ' CD2' ' C ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -48.43 97.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.379 179.947 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 -69.02 160.52 30.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.426 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 0.6 OUTLIER -66.99 -8.13 27.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -131.76 24.47 4.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -105.4 116.23 31.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.351 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.1 t -51.88 131.4 30.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 36.59 2.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' O ' ' C4 ' ' B' ' 518' ' ' ' U' . 4.4 t80 -133.45 -55.05 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.537 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 32.1 p -106.01 -7.65 17.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.248 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.463 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 74.82 24.52 1.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.603 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.0 tt0 -91.56 124.97 36.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.369 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.86 119.77 31.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.09 -23.77 2.25 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.558 1.161 . . . . 0.0 110.965 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.603 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 18.7 p-80 -137.85 158.25 44.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.601 0.824 . . . . 0.0 109.625 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.589 ' CH2' ' C5 ' ' B' ' 522' ' ' ' C' . 2.8 m0 -88.63 157.22 18.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 107.969 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.546 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.27 -33.62 69.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.9 mtmt -66.73 -19.51 65.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.47 20.66 14.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.484 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -64.33 128.93 93.81 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 0.0 108.336 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 0.37 8.99 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.48 1.779 . . . . 0.0 110.969 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -97.26 -19.11 18.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.1 mttt -57.69 109.91 2.12 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -176.96 3.13 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.474 1.776 . . . . 0.0 111.04 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 21.0 mtt180 -95.88 83.27 3.66 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 110.341 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 100.88 176.56 29.4 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 131.76 25.3 Favored 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.909 -2.538 . . . . 0.0 110.938 -0.023 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.1 ptt-85 -65.4 159.06 25.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 54.61 96.42 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.484 1.115 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 -178.49 4.22 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.777 . . . . 0.0 111.018 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 13.3 ptt85 -168.0 68.97 0.84 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 110.266 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 139.57 24.68 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.493 1.786 . . . . 0.0 111.03 179.926 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -125.28 -66.06 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 12.8 t -155.69 121.9 5.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 110.447 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -96.46 150.11 20.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.59 1.181 . . . . 0.0 109.98 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.48 -68.4 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.402 HD13 ' HA ' ' A' ' 56' ' ' LEU . 4.1 mm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.778 ' C4 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 C1'-O4'-C4' 116.999 8.221 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.778 ' C4 ' ' C4 ' ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.916 3 O4'-C4'-C3' 91.515 -9.989 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.448 " O2'" ' N7 ' ' B' ' 521' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 C1'-O4'-C4' 116.888 8.098 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.04 1 O4'-C4'-C3' 90.173 -10.948 . 0.142 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.546 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.028 2 C1'-O4'-C4' 116.983 8.203 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . 0.589 ' C5 ' ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.871 2 O4'-C4'-C3' 91.22 -10.2 . 0.422 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 O4'-C4'-C3' 94.196 -8.075 . 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 1.453 -0.32 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.6 t -145.16 157.81 43.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.593 1.183 . . . . 0.0 110.354 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.9 m -151.45 164.66 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 0.0 109.371 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 27.2 m -131.6 148.28 32.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.429 1.08 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.2 p -170.04 162.97 9.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.493 1.121 . . . . 0.0 109.979 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.68 171.08 44.18 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 17.4 pt20 -170.27 162.48 8.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 0.741 . . . . 0.0 110.325 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.18 176.14 2.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.66 -60.23 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -42.83 148.94 0.21 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 178.64 157.72 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.302 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -98.74 132.32 44.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.287 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 171.57 161.63 22.48 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.488 1.117 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.76 156.0 9.72 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -103.08 137.45 41.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.417 0.716 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 178.5 157.26 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.322 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.439 ' CG ' ' HG3' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -78.0 60.35 2.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' HD3' " H2'" ' B' ' 520' ' ' ' U' . 22.7 mtm105 41.12 54.56 3.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 23.0 t 42.55 49.96 4.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 109.978 179.925 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.439 ' HG3' ' CG ' ' A' ' 17' ' ' ARG . 13.7 mt-30 39.04 50.49 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.307 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.9 103.5 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 1.087 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.7 OUTLIER -71.56 152.15 43.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -64.89 -10.45 28.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ASP . . . . . 0.405 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.9 OUTLIER -129.34 29.58 5.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.441 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 8.8 tt0 -119.94 117.45 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -61.88 136.14 57.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.554 1.159 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.05 36.53 2.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.485 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 7.4 t80 -133.24 -56.68 0.91 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.615 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -98.77 -32.48 11.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 108.337 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.615 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 98.37 29.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.589 1.181 . . . . 0.0 109.278 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.467 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.2 tm-20 -111.63 128.92 56.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.112 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.405 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -84.59 144.92 28.32 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.339 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.25 -33.02 3.6 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.6 p-80 -129.24 169.54 14.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 0.75 . . . . 0.0 109.583 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.3 m0 -102.05 158.18 16.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 107.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.591 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.67 -36.13 71.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.1 mtmm -65.58 -17.67 64.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -122.02 25.71 8.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.5 t -65.86 132.1 94.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.439 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.76 8.51 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.593 1.838 . . . . 0.0 110.971 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.82 -19.84 19.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -65.31 112.58 8.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 132.75 15.68 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.522 1.801 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.1 mmt180 -125.99 130.67 51.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -164.9 177.7 40.31 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.488 1.117 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.83 42.37 Favored 'Cis proline' 0 C--N 1.36 1.17 0 C-N-CA 120.938 -2.526 . . . . 0.0 111.024 -0.055 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.97 135.71 57.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 130.96 95.06 0.68 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 78.31 2.92 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.452 1.764 . . . . 0.0 110.971 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.04 84.57 0.18 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -55.78 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.455 1.766 . . . . 0.0 110.949 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 54' ' ' SER . 0.5 OUTLIER 176.09 -35.88 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 53.1 m 64.55 -75.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 52' ' ' GLN . 91.8 p -117.29 92.68 3.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.976 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.4 tp -104.58 67.75 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.254 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 7.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 179.982 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.491 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.977 2 C1'-O4'-C4' 116.467 7.63 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.491 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.906 1 O4'-C4'-C3' 90.097 -11.002 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.891 8.101 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . 0.464 " H2'" ' HD3' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.999 3 O4'-C4'-C3' 91.316 -10.131 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.591 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.94 3 O4'-C4'-C3' 91.249 -10.179 . 0.116 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 2 O4'-C4'-C3' 91.74 -9.828 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.825 2 O4'-C4'-C3' 91.687 -9.867 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.5 m 42.04 78.93 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.393 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.439 ' O ' HG13 ' A' ' 3' ' ' VAL . 10.8 p -165.6 117.96 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.275 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 66.0 t -147.76 110.64 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.9 t -153.99 79.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 109.986 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 159.39 74.39 0.02 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.384 1.053 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -106.42 129.08 54.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 0.781 . . . . 0.0 110.365 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -84.23 115.42 22.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.212 -179.906 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.23 79.43 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -100.03 -57.86 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -108.87 139.24 43.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.334 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 55.57 90.82 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 110.275 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.35 -59.92 1.88 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.527 1.142 . . . . 0.0 110.942 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 114.93 -178.33 17.84 Favored Glycine 0 CA--C 1.532 1.118 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -145.28 154.07 41.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.632 0.843 . . . . 0.0 110.326 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 7.2 ptp85 -49.79 129.97 20.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.6 mmt180 -120.65 -54.57 2.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.319 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.433 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -123.31 58.26 1.13 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.381 1.05 . . . . 0.0 110.282 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.433 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER 36.99 -149.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.04 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.412 ' O ' ' C ' ' A' ' 21' ' ' LEU . 31.5 mt-30 -93.08 43.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.412 ' C ' ' O ' ' A' ' 20' ' ' GLN . 0.6 OUTLIER -39.26 111.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.329 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.8 OUTLIER -73.59 136.46 43.95 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.427 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 0.0 OUTLIER -61.96 -12.23 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.244 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -126.33 34.86 4.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.419 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -111.93 -178.63 3.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.355 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.1 t -118.38 133.65 55.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 108.332 179.91 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.97 37.78 1.98 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.588 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 3.1 t80 -133.06 -52.17 0.9 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.383 1.052 . . . . 0.0 111.051 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.77 -17.05 13.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 86.66 23.05 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.528 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 16.4 tp10 -79.78 154.94 28.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.434 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -115.04 115.14 26.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.97 -49.44 0.83 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.461 1.101 . . . . 0.0 110.999 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.528 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 5.2 p-80 -104.85 160.4 15.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 0.777 . . . . 0.0 109.564 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.46 162.83 13.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.576 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.58 -38.79 75.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.78 -15.61 63.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -116.64 14.16 15.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.458 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.1 t -64.06 122.3 76.6 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.21 9.19 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.497 1.788 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.32 -19.83 20.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.7 mttt -50.06 106.41 0.63 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.58 1.175 . . . . 0.0 109.225 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 155.43 42.74 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.515 1.798 . . . . 0.0 110.977 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.16 164.67 16.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 110.28 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.78 175.96 14.59 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.57 67.42 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 120.992 -2.503 . . . . 0.0 110.988 -0.012 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.9 mmt-85 63.04 162.84 0.1 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 110.32 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 147.48 79.41 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.464 1.103 . . . . 0.0 110.984 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 63.41 5.98 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 111.024 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -39.01 99.51 0.19 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 120.93 6.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.469 1.773 . . . . 0.0 110.952 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pp0? -174.11 123.9 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.368 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 m 63.46 145.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.388 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.37 81.01 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.103 . . . . 0.0 110.027 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.468 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.2 pp -174.34 62.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 109.331 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.641 ' C4 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.96 2 O4'-C4'-C3' 91.853 -9.748 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.641 ' C4 ' ' C4 ' ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 92.519 -9.272 . 0.083 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.435 ' OP2' " C5'" ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 117.143 8.381 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 3 C1'-O4'-C4' 116.807 8.008 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.576 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.901 2 O4'-C4'-C3' 91.346 -10.11 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.934 2 C1'-O4'-C4' 116.115 7.239 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.956 2 O4'-C4'-C3' 91.467 -10.023 . 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 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 m -149.23 145.44 27.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.419 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 79.1 t -90.86 139.16 18.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.9 p -75.22 145.28 11.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.7 m -174.71 134.41 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.994 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 144.85 77.12 0.03 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.554 1.158 . . . . 0.0 110.97 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.9 pp0? -166.65 169.81 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 0.793 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.47 118.16 13.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -88.41 157.38 18.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.335 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 61.93 148.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 8.7 tpt180 51.29 85.59 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.6 tp60 -176.29 79.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -131.63 97.13 0.34 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.455 1.097 . . . . 0.0 110.927 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 104.2 -170.61 18.82 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 60.7 123.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 0.758 . . . . 0.0 110.243 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 67.67 123.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.284 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.98 109.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.107 . . . . 0.0 110.246 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.3 mtt85 -144.58 75.21 1.45 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.413 1.071 . . . . 0.0 110.279 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 47.0 41.5 11.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 110.034 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 49.53 46.27 23.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.324 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.737 HD11 ' C2 ' ' B' ' 521' ' ' ' G' . 1.4 tm? -100.4 107.42 19.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.46 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 12.2 t0 -67.05 158.16 31.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.423 1.077 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.4 mmm180 -68.36 -6.11 22.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.343 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -129.98 22.9 5.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HB3' ' CD2' ' A' ' 21' ' ' LEU . 1.6 mt-30 -105.05 -176.69 3.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.328 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -120.02 129.07 54.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.259 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.422 ' HB2' ' HG ' ' A' ' 21' ' ' LEU . . . -98.28 35.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.521 ' CZ ' ' HG3' ' A' ' 42' ' ' LYS . 10.8 t80 -129.82 -54.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.484 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.8 p -108.32 -15.24 14.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 108.258 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.449 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 2.6 mmtt 83.63 24.18 0.13 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.275 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.573 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.1 tt0 -88.0 150.98 23.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.287 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.52 125.02 53.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.95 -27.96 3.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.995 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 15.2 p-80 -130.07 163.85 25.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 0.771 . . . . 0.0 109.577 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -97.73 161.65 13.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 108.021 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.57 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.64 -42.08 82.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.558 1.161 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 mtmt -67.2 -10.31 49.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -121.94 14.29 10.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.231 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.554 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -63.29 131.35 94.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 108.286 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 0.62 8.7 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.455 1.766 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.565 ' HE3' ' C4 ' ' B' ' 517' ' ' ' U' . 26.7 tttp -111.56 15.0 21.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.241 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.521 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.4 OUTLIER -101.17 108.12 53.35 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 150.95 38.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.476 1.777 . . . . 0.0 111.025 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 56.61 109.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 158.33 178.86 32.75 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.526 1.141 . . . . 0.0 110.981 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 130.78 22.19 Favored 'Cis proline' 0 C--N 1.361 1.213 0 C-N-CA 121.002 -2.499 . . . . 0.0 111.002 0.066 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 39.17 78.93 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.43 -147.39 16.22 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.114 . . . . 0.0 111.074 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 166.54 29.02 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.526 1.803 . . . . 0.0 111.011 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.57 148.97 35.83 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 110.383 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 52' ' ' GLN . 18.4 Cg_endo -75.0 -169.5 0.64 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.383 1.728 . . . . 0.0 111.026 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 51' ' ' PRO . 18.6 pm0 38.71 41.26 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.327 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.4 t -51.6 118.72 3.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 -179.938 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 56' ' ' LEU . 5.6 t 54.93 172.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.974 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.4 tp 69.71 -65.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.404 ' N ' ' O ' ' A' ' 54' ' ' SER . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.27 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.565 ' C4 ' ' HE3' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.003 1 O4'-C4'-C3' 90.872 -10.448 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.505 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.888 1 O4'-C4'-C3' 90.171 -10.949 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.465 ' C4 ' ' HE3' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 C1'-O4'-C4' 116.883 8.092 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.063 0 C3'-C2'-O2' 102.798 -3.621 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.737 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.925 3 C1'-O4'-C4' 116.885 8.095 . 0.028 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.87 2 O4'-C4'-C3' 93.778 -8.373 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.051 3 O4'-C4'-C3' 93.834 -8.333 . 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 -0.352 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 24.1 m -116.49 130.52 56.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.596 1.185 . . . . 0.0 110.437 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -140.45 153.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -101.19 175.17 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 10.8 t -105.82 106.38 16.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 110.021 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 162.84 101.58 0.16 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.491 1.119 . . . . 0.0 111.04 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -173.14 115.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.754 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -174.28 91.53 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -141.65 155.79 45.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -173.84 165.09 4.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -112.71 165.86 11.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -170.01 157.43 6.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 165.07 -152.98 22.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.5 1.125 . . . . 0.0 111.044 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 117.71 -124.33 6.07 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 68.58 157.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.77 . . . . 0.0 110.244 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 54.6 82.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.518 1.136 . . . . 0.0 110.245 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 40.49 50.66 2.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 20' ' ' GLN . 1.1 mpt_? 46.89 57.63 5.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 39.4 t 65.18 -75.2 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 109.97 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ARG . 5.4 tt0 -164.91 30.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 110.277 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.74 HD11 ' N3 ' ' B' ' 521' ' ' ' G' . 1.3 tm? -78.88 108.83 12.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.457 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 1.0 OUTLIER -72.9 156.03 39.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 -179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.6 -7.99 24.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.325 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -128.94 27.12 5.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.457 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 8.4 mt-30 -108.61 178.38 4.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.561 1.163 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.7 t -109.64 135.16 51.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.327 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.78 37.8 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.236 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.502 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -134.75 -56.93 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -98.39 -27.6 14.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 108.31 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.9 tptm 92.8 29.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 10.4 mt-10 -105.56 146.28 29.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.412 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -101.51 138.67 38.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.88 -20.63 5.99 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.553 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 31.3 p-80 -142.41 164.18 30.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 0.741 . . . . 0.0 109.59 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.09 162.93 12.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.049 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.568 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.93 -37.36 76.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -66.53 -10.93 49.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -128.35 26.64 5.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.553 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.7 t -68.51 129.63 92.55 Favored Pre-proline 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.468 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.05 0.56 8.78 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.484 1.781 . . . . 0.0 110.982 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -99.63 -18.87 17.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -48.28 105.41 0.49 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -178.62 4.3 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.523 1.802 . . . . 0.0 111.021 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.83 94.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.374 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -139.71 -179.23 17.49 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -57.86 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.166 0 C-N-CA 120.994 -2.503 . . . . 0.0 110.964 0.098 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.91 158.56 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.285 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -85.03 157.28 31.93 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 74.08 4.12 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.451 1.763 . . . . 0.0 111.034 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.44 99.12 0.18 Allowed Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 0.0 110.334 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 63.44 5.99 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.472 1.775 . . . . 0.0 111.0 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.61 160.53 39.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.31 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.8 t -115.83 140.5 49.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 61.01 162.0 0.06 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.057 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 54.31 99.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.612 1.195 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.6 pp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.152 . . . . 0.0 109.344 179.947 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 517' ' ' ' U' . . . . . 0.55 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.502 -2.054 2 C1'-O4'-C4' 116.546 7.717 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 518' ' ' ' U' . . . . . 0.55 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.282 -10.87 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 519' ' ' ' U' . . . . . 0.4 ' C5 ' ' HE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 C1'-O4'-C4' 117.229 8.477 . 0.257 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.142 -10.97 . 0.353 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 521' ' ' ' G' . . . . . 0.74 ' N3 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.16 -10.243 . 0.036 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 91.054 -10.319 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 523' ' ' ' U' . . . . . 0.591 ' C2 ' " O5'" ' B' ' 523' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.032 0 C3'-C2'-O2' 102.696 -3.656 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 20.0 m-20 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -65.11 -9.13 20.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -126.57 30.28 5.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -113.43 -179.77 3.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.263 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -119.43 132.02 55.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 108.297 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.4 37.42 1.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -132.05 -52.79 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.951 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.554 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.5 p -109.71 -22.06 12.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.554 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.61 24.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.438 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 10.5 tp10 -82.28 156.73 24.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -115.56 113.67 23.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.363 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.46 -53.05 0.66 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.535 1.147 . . . . 0.0 110.954 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.422 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 5.9 p-80 -100.51 165.73 11.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 109.598 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -101.06 162.08 13.14 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.07 -38.83 80.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.46 -8.4 46.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -126.12 17.25 7.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.81 130.49 91.67 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 108.319 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.41 8.95 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.48 1.779 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -105.8 11.27 32.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mttt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.3 mmm180 -65.72 -9.04 24.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.57 1.169 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -126.53 28.35 5.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.318 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -112.97 -177.7 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.22 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -114.82 137.18 52.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 108.33 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -107.34 39.6 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.274 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.531 ' CE2' ' HG2' ' A' ' 42' ' ' LYS . 1.5 t80 -136.76 -51.12 0.67 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -106.07 -23.7 12.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.12 26.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -179.93 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.427 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 25.7 tt0 -88.15 167.95 13.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.427 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -127.0 120.59 29.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.28 -38.29 1.78 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.515 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -117.35 161.81 18.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 0.0 109.615 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -96.96 160.46 14.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 108.043 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.96 -42.2 79.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -62.69 -13.61 34.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.58 1.175 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -124.42 24.41 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.515 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.7 t -68.07 126.8 93.08 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 108.379 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.66 8.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -97.19 -19.59 18.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . 0.531 ' HG2' ' CE2' ' A' ' 28' ' ' TYR . 4.9 mmtm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -64.71 -10.52 27.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.361 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.69 29.18 4.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.587 1.179 . . . . 0.0 109.272 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -118.32 123.87 46.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.166 . . . . 0.0 110.353 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.9 t -59.44 132.5 54.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.167 . . . . 0.0 108.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.11 37.14 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.8 t80 -132.44 -50.51 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.037 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.4 p -108.32 -23.24 11.99 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.472 1.108 . . . . 0.0 108.343 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.541 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.81 26.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.214 179.888 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.522 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 6.3 mm-40 -101.09 130.01 47.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.327 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.48 135.72 33.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.81 -33.7 2.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.504 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.2 p-80 -128.81 162.52 27.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 0.759 . . . . 0.0 109.641 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -96.41 160.23 14.52 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.58 -35.47 74.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.5 mttm -68.45 -8.93 45.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 0.0 109.365 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.1 20.71 5.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.504 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -64.16 131.84 95.12 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 108.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.58 8.73 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.428 1.752 . . . . 0.0 111.002 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 55.0 tttp -96.7 -19.37 19.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.324 -0.542 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.939 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 41.5 m-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -12.74 19.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.28 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 49.0 p-10 -119.66 33.51 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HG3' ' CD ' ' A' ' 32' ' ' LYS . 1.4 mt-30 -115.99 176.66 4.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.276 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.7 t -113.83 132.96 55.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.46 37.77 1.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.365 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.464 ' CE2' ' CG ' ' A' ' 42' ' ' LYS . 4.5 t80 -133.06 -50.29 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.131 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.53 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -109.01 -22.15 12.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 108.249 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.4 OUTLIER 91.23 25.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.529 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.9 mm-40 -80.51 -177.66 6.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.415 ' CD ' ' HG3' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -139.71 116.78 11.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.313 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.26 -50.71 0.86 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 10.4 p-80 -100.4 160.94 13.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 0.744 . . . . 0.0 109.647 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m0 -95.6 162.7 13.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 108.012 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.483 ' HB3' ' NZ ' ' A' ' 37' ' ' LYS . . . -57.58 -39.91 77.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.264 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.483 ' NZ ' ' HB3' ' A' ' 36' ' ' ALA . 0.1 OUTLIER -67.99 -14.2 62.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -118.58 16.4 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.562 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -61.69 123.67 78.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.421 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.1 9.3 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.532 1.807 . . . . 0.0 110.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.88 -18.16 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . 0.464 ' CG ' ' CE2' ' A' ' 28' ' ' TYR . 10.8 mttt . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 0.0 109.314 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -67.71 -7.22 25.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.232 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -124.26 24.89 7.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 23.1 mt-30 -112.12 175.83 5.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.9 t -107.21 134.67 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 108.3 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.07 38.34 1.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 1.8 t80 -133.83 -52.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.98 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.34 -18.3 13.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 108.245 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.45 22.93 0.04 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.57 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 6.1 tp10 -85.26 131.96 34.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -93.0 119.71 32.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.09 -51.16 0.77 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.564 1.165 . . . . 0.0 110.93 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.8 p-80 -105.72 159.45 15.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 0.0 109.627 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -93.96 162.38 13.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 107.937 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.35 -43.31 83.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.2 mmtm -66.36 -11.03 48.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.89 9.37 11.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.483 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.84 126.86 88.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 108.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.22 9.17 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.467 1.772 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -95.06 -19.75 19.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.1 mttt . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 -179.976 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.461 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 mmt180 -64.86 -10.29 27.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.417 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 36.5 p30 -131.41 29.58 4.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.416 1.072 . . . . 0.0 109.35 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.461 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.2 tt0 -118.38 117.53 29.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.572 1.17 . . . . 0.0 110.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -61.62 133.88 56.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 108.321 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.04 34.9 2.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 11.5 t80 -131.47 -60.32 0.94 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.957 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.5 p -95.34 -30.56 13.87 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.526 1.141 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.14 29.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.482 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -109.4 129.46 55.54 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.462 1.101 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.4 OUTLIER -85.23 141.76 29.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.359 179.948 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.31 -35.06 2.67 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.557 1.16 . . . . 0.0 110.985 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.1 p-80 -127.26 170.52 12.36 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.495 0.762 . . . . 0.0 109.594 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m0 -103.08 158.17 16.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.046 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.73 -37.58 73.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 30.2 mttm -63.91 -16.24 60.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -125.28 29.11 6.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.6 t -68.62 132.09 91.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.563 1.165 . . . . 0.0 108.305 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.7 Cg_endo -74.99 0.8 8.46 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.517 1.799 . . . . 0.0 111.034 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.83 -18.96 17.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.5 mmtp . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.944 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.5 tpt180 -65.72 -12.91 57.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.348 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -127.3 24.63 6.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -108.4 119.25 38.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.273 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.8 t -53.87 130.27 36.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 108.352 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.83 36.18 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.5 t80 -131.03 -51.1 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.9 p -108.41 -22.84 12.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.554 1.159 . . . . 0.0 108.258 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.58 27.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.499 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 42.2 mt-10 -103.15 123.46 46.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -82.92 136.69 34.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.87 -24.09 4.89 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.514 1.134 . . . . 0.0 111.046 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.462 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 16.3 p-80 -139.87 155.51 47.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 0.78 . . . . 0.0 109.648 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.79 160.89 17.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 107.992 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.13 -34.49 73.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 109.239 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp -68.76 -9.02 48.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -127.06 19.29 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.918 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.462 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -64.64 131.68 95.19 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.079 . . . . 0.0 108.311 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.809 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -93.07 -20.31 20.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 179.962 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.388 -0.597 . . . . 0.0 109.388 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.78 -11.95 21.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.4 p30 -121.38 32.55 5.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.168 . . . . 0.0 109.32 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.451 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -106.06 176.59 5.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.3 t -120.11 126.09 49.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 108.331 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.54 34.59 1.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 -179.925 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.0 t80 -128.16 -54.78 1.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 111.058 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -106.52 -24.3 12.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.426 1.079 . . . . 0.0 108.375 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.53 25.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.532 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.3 tm-20 -91.5 165.9 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.456 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 3.8 mtpt -123.31 129.41 51.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.0 -28.06 4.19 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.47 1.106 . . . . 0.0 110.969 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.6 p-80 -129.47 162.58 27.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 109.631 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -97.76 159.31 15.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.167 . . . . 0.0 107.949 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.51 -35.41 74.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -68.7 -8.68 44.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -129.57 18.08 5.8 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.563 1.164 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -58.79 132.16 86.32 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.435 1.085 . . . . 0.0 108.252 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.08 0.77 8.54 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.407 1.74 . . . . 0.0 111.019 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -93.42 -20.68 20.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.568 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 22.5 mttt . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.955 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.401 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -63.68 -11.2 23.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 110.301 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -127.66 31.77 5.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 109.273 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.464 ' HG3' ' CB ' ' A' ' 32' ' ' LYS . 2.3 tt0 -114.54 178.11 4.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.6 t -109.38 130.22 55.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 108.369 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.23 36.31 2.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -130.49 -51.46 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 0.0 110.959 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.545 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -108.31 -22.83 12.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 91.18 26.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.4 OUTLIER -95.67 136.0 36.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 110.308 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.464 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -94.36 128.37 40.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.47 -44.07 1.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.9 p-80 -116.31 157.65 24.65 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 0.73 . . . . 0.0 109.62 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m95 -92.45 161.14 14.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 108.019 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.77 -34.07 72.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.143 . . . . 0.0 109.366 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.7 -9.48 44.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.483 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.76 23.59 5.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.503 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.4 t -66.66 131.78 94.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 108.299 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.553 1.817 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 31.7 tttp -92.13 -19.97 21.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 15.7 mttt . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.1 tpt180 -65.44 -9.44 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.332 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -125.87 29.52 5.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 1.08 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -114.92 -178.87 3.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.16 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -113.86 135.1 54.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 108.25 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.62 37.51 2.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.515 ' CE1' ' CE ' ' A' ' 42' ' ' LYS . 4.5 t80 -133.73 -55.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.3 p -100.65 -29.63 12.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.65 28.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.452 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.4 tm-20 -94.3 172.68 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.579 1.174 . . . . 0.0 110.298 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 15.2 pttp -128.75 129.08 45.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.34 -35.27 2.62 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.54 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.4 p-80 -121.43 160.78 23.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 0.797 . . . . 0.0 109.608 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -97.35 161.08 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 107.944 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.6 -36.96 74.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.64 -12.48 46.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -130.42 30.48 4.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.54 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.9 t -69.82 128.47 91.86 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 108.29 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.437 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 0.52 8.78 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -110.37 12.32 23.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . 0.515 ' CE ' ' CE1' ' A' ' 28' ' ' TYR . 5.6 mmtp . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.5 t0 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.1 mmm180 -67.49 -7.51 26.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -132.32 23.03 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -113.53 125.0 53.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.296 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -56.57 129.46 40.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 108.295 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.88 35.62 1.99 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 13.0 t80 -129.86 -52.07 1.14 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.93 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.547 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -108.22 -23.63 11.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.298 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.547 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 90.96 27.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.505 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.0 mt-10 -99.82 121.02 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.335 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -79.0 136.29 37.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.61 -43.4 1.32 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 0.0 111.049 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.469 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.4 p-80 -119.18 155.86 30.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 0.723 . . . . 0.0 109.573 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -90.39 162.03 15.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 108.031 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.75 -35.01 73.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.259 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.63 -9.85 46.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -128.54 23.47 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.469 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.5 t -68.35 127.9 93.19 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -14.71 20.97 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.465 1.771 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.09 -12.36 59.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 66.8 mttt . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.5 t0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.292 -0.632 . . . . 0.0 109.292 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -65.94 -8.97 25.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -125.95 28.56 6.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 31.0 mt-30 -107.73 -175.46 2.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.6 t -118.23 138.09 52.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.448 1.092 . . . . 0.0 108.333 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.79 39.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.562 ' CE2' ' HE2' ' A' ' 41' ' ' LYS . 1.5 t80 -136.35 -52.13 0.71 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -110.0 -22.07 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 108.266 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 90.9 24.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.459 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 31.0 tp10 -82.01 156.26 24.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 110.271 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -115.81 116.14 27.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.59 -40.84 1.45 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.459 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.5 p-80 -114.37 159.65 20.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 0.812 . . . . 0.0 109.567 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -96.43 163.9 12.86 Favored 'General case' 0 C--N 1.326 -0.425 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.44 -40.02 81.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 0.0 109.361 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -67.9 -10.03 49.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.73 20.45 8.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.6 t -72.86 126.51 90.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 108.297 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.26 9.13 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.423 1.749 . . . . 0.0 110.969 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.562 ' HE2' ' CE2' ' A' ' 28' ' ' TYR . 6.7 ttpt -85.16 -19.73 31.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . 0.548 ' HG3' ' CE2' ' A' ' 28' ' ' TYR . 26.8 mttt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 13.9 t0 . . . . . 0 N--CA 1.455 -0.221 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -67.38 -7.35 24.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.247 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -125.13 25.82 7.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 23.0 mt-30 -111.03 174.82 5.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.921 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 38.3 t -111.03 134.93 52.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 108.25 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.94 38.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -134.24 -53.61 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 111.02 179.934 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.9 p -109.46 -21.13 12.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.414 1.071 . . . . 0.0 108.264 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.27 23.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.448 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.9 tm-20 -80.49 155.42 27.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.352 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.44 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 6.5 tttt -114.21 115.87 28.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.17 -47.87 0.91 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.556 1.16 . . . . 0.0 110.997 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.448 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.7 p-80 -106.54 165.11 11.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 0.753 . . . . 0.0 109.556 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m0 -101.77 165.41 11.22 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -55.85 -48.79 74.87 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' A' ' 38' ' ' ASP . 0.0 OUTLIER -63.46 -13.54 41.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . 0.421 ' N ' ' HD2' ' A' ' 37' ' ' LYS . 3.3 t0 -117.19 15.61 14.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.418 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -69.29 122.95 87.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.93 0.11 9.27 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.491 1.785 . . . . 0.0 111.047 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.3 tttp -85.75 -18.98 31.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 33.1 mttt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.983 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.406 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -10.59 25.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 32.1 p-10 -133.02 30.18 4.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.421 1.076 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.406 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 25.1 tt0 -119.44 125.09 48.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.1 t -59.67 132.25 53.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 108.254 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.68 35.1 2.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.582 1.176 . . . . 0.0 109.335 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.5 t80 -131.02 -59.31 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 111.081 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.9 p -96.66 -29.69 13.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 108.348 179.922 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.24 28.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.474 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.6 tt0 -103.07 132.75 49.1 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.472 1.108 . . . . 0.0 110.337 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.35 134.15 34.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.15 -39.54 1.74 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.551 1.157 . . . . 0.0 110.97 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.497 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.2 p-80 -122.35 160.04 26.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 0.757 . . . . 0.0 109.534 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -95.1 161.16 14.24 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.05 -35.43 73.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.923 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.17 -12.07 47.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -129.39 29.03 5.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.497 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -71.01 131.73 87.07 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 108.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 0.58 8.72 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 29.8 tttp -95.36 -18.55 20.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.249 -179.991 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.443 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 2.9 t0 . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 8.1 tpt180 -65.0 -10.5 30.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -132.43 28.52 4.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.443 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -120.52 129.1 53.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.319 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.1 t -59.56 129.11 40.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 108.242 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.54 36.25 1.81 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.3 t80 -130.82 -52.24 1.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 111.019 179.919 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.553 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -108.01 -23.52 11.97 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.601 1.188 . . . . 0.0 108.279 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.553 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 91.56 26.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.345 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.541 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -93.93 118.79 31.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.1 tttt -78.03 124.58 28.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.55 -54.0 0.72 Allowed Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.511 1.132 . . . . 0.0 111.061 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.435 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 8.6 p-80 -106.69 158.22 17.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 0.721 . . . . 0.0 109.603 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -92.92 160.43 14.91 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.64 -34.9 73.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -10.17 40.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -130.36 28.57 4.95 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -75.14 131.56 78.26 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 108.311 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.535 1.808 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.43 -20.85 22.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.8 mttt . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.227 -179.935 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.99 -8.13 27.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -131.76 24.47 4.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -105.4 116.23 31.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.351 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.1 t -51.88 131.4 30.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 36.59 2.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.4 t80 -133.45 -55.05 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.963 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.537 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 32.1 p -106.01 -7.65 17.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.248 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.463 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 74.82 24.52 1.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.603 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.0 tt0 -91.56 124.97 36.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.369 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.86 119.77 31.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.09 -23.77 2.25 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.558 1.161 . . . . 0.0 110.965 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.603 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 18.7 p-80 -137.85 158.25 44.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.601 0.824 . . . . 0.0 109.625 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.63 157.22 18.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 107.969 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.27 -33.62 69.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.9 mtmt -66.73 -19.51 65.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.47 20.66 14.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.484 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -64.33 128.93 93.81 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 0.0 108.336 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 0.37 8.99 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.48 1.779 . . . . 0.0 110.969 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -97.26 -19.11 18.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.1 mttt . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.441 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.322 -0.622 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -64.89 -10.45 28.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . 0.405 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.9 OUTLIER -129.34 29.58 5.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.441 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 8.8 tt0 -119.94 117.45 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -61.88 136.14 57.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.554 1.159 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.05 36.53 2.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 7.4 t80 -133.24 -56.68 0.91 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.615 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -98.77 -32.48 11.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 108.337 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.615 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 98.37 29.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.589 1.181 . . . . 0.0 109.278 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.467 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.2 tm-20 -111.63 128.92 56.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.112 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.405 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -84.59 144.92 28.32 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.339 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.25 -33.02 3.6 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.6 p-80 -129.24 169.54 14.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 0.75 . . . . 0.0 109.583 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.3 m0 -102.05 158.18 16.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 107.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.67 -36.13 71.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.1 mtmm -65.58 -17.67 64.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -122.02 25.71 8.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.5 t -65.86 132.1 94.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.439 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.76 8.51 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.593 1.838 . . . . 0.0 110.971 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.82 -19.84 19.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.2 mttt . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.988 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.419 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.96 -12.23 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.244 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -126.33 34.86 4.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.419 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -111.93 -178.63 3.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.355 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.1 t -118.38 133.65 55.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 108.332 179.91 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.97 37.78 1.98 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -133.06 -52.17 0.9 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.383 1.052 . . . . 0.0 111.051 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.77 -17.05 13.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 86.66 23.05 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.528 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 16.4 tp10 -79.78 154.94 28.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.434 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -115.04 115.14 26.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.97 -49.44 0.83 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.461 1.101 . . . . 0.0 110.999 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.528 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 5.2 p-80 -104.85 160.4 15.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 0.777 . . . . 0.0 109.564 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.46 162.83 13.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.58 -38.79 75.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.78 -15.61 63.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -116.64 14.16 15.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.458 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.1 t -64.06 122.3 76.6 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.21 9.19 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.497 1.788 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.32 -19.83 20.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.7 mttt . . . . . 0 C--N 1.324 -0.533 0 O-C-N 124.58 1.175 . . . . 0.0 109.225 179.999 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 12.2 t0 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.4 mmm180 -68.36 -6.11 22.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.343 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -129.98 22.9 5.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -105.05 -176.69 3.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.328 179.955 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -120.02 129.07 54.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.259 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.28 35.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 -179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.521 ' CZ ' ' HG3' ' A' ' 42' ' ' LYS . 10.8 t80 -129.82 -54.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.484 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.8 p -108.32 -15.24 14.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 108.258 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.449 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 2.6 mmtt 83.63 24.18 0.13 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.275 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.573 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.1 tt0 -88.0 150.98 23.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.287 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.52 125.02 53.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.95 -27.96 3.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.995 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 15.2 p-80 -130.07 163.85 25.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 0.771 . . . . 0.0 109.577 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -97.73 161.65 13.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 108.021 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -42.08 82.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.558 1.161 . . . . 0.0 109.331 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 mtmt -67.2 -10.31 49.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -121.94 14.29 10.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.231 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.554 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -63.29 131.35 94.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 108.286 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 0.62 8.7 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.455 1.766 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 26.7 tttp -111.56 15.0 21.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.241 -179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . 0.521 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.457 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.6 -7.99 24.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.325 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -128.94 27.12 5.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.457 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 8.4 mt-30 -108.61 178.38 4.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.561 1.163 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.7 t -109.64 135.16 51.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.327 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.78 37.8 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.236 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.5 t80 -134.75 -56.93 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -98.39 -27.6 14.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 108.31 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.9 tptm 92.8 29.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 10.4 mt-10 -105.56 146.28 29.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.412 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -101.51 138.67 38.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.88 -20.63 5.99 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.553 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 31.3 p-80 -142.41 164.18 30.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 0.741 . . . . 0.0 109.59 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.09 162.93 12.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.049 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.93 -37.36 76.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -66.53 -10.93 49.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -128.35 26.64 5.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.553 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.7 t -68.51 129.63 92.55 Favored Pre-proline 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.468 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.05 0.56 8.78 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.484 1.781 . . . . 0.0 110.982 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -99.63 -18.87 17.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 -179.976 . . . . . . . . 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 . . . . . . . . . . . . . 9.8 t -103.89 136.28 43.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.414 ' O ' HG13 ' A' ' 3' ' ' VAL . 14.4 p -150.41 116.37 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.332 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 77.3 t -139.46 140.0 37.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.524 1.14 . . . . 0.0 109.345 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.2 m -89.89 119.63 30.43 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.467 1.105 . . . . 0.0 110.013 179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.12 -128.77 0.16 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.492 1.12 . . . . 0.0 111.001 179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.6 pm0 -109.33 161.69 15.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 0.763 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.91 154.7 50.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.461 1.101 . . . . 0.0 109.296 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -125.53 -59.21 1.38 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.118 . . . . 0.0 110.307 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -118.08 94.88 4.67 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.312 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -43.08 160.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 110.313 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -106.66 167.92 9.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 0.0 110.333 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 153.03 59.35 0.01 OUTLIER Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.479 1.112 . . . . 0.0 111.037 -179.963 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . 0.453 ' HA3' " H4'" ' B' ' 520' ' ' ' U' . . . -67.45 125.71 24.0 Favored Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.9 tt0 -167.66 99.93 0.48 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 0.771 . . . . 0.0 110.269 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.96 85.13 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 0.0 110.305 179.951 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.94 130.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 110.285 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.438 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.2 OUTLIER -138.92 40.58 2.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.522 1.139 . . . . 0.0 110.262 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER 64.14 -77.48 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 0.0 110.029 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.438 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -168.63 31.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.521 1.138 . . . . 0.0 110.285 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.63 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -40.98 105.05 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 0.0 109.31 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.404 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 20.0 m-20 -79.84 154.33 28.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.463 1.102 . . . . 0.0 109.305 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.503 ' NH2' ' C4 ' ' B' ' 522' ' ' ' C' . 0.6 OUTLIER -65.11 -9.13 20.23 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.144 . . . . 0.0 110.275 -179.976 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.2 p-10 -126.57 30.28 5.57 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 109.307 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -113.43 -179.77 3.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 110.263 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -119.43 132.02 55.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 1.097 . . . . 0.0 108.297 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.63 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -101.4 37.42 1.79 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 109.297 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.596 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 3.2 t80 -132.05 -52.79 0.97 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.478 1.111 . . . . 0.0 110.951 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.554 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.5 p -109.71 -22.06 12.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.47 1.106 . . . . 0.0 108.273 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.554 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.61 24.48 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.472 1.107 . . . . 0.0 109.305 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.438 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 10.5 tp10 -82.28 156.73 24.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.468 1.105 . . . . 0.0 110.326 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -115.56 113.67 23.92 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 0.0 109.363 179.951 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.46 -53.05 0.66 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.535 1.147 . . . . 0.0 110.954 -179.95 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.422 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 5.9 p-80 -100.51 165.73 11.28 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 0.764 . . . . 0.0 109.598 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.6 m0 -101.06 162.08 13.14 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.515 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.07 -38.83 80.36 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -69.46 -8.4 46.47 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.517 1.136 . . . . 0.0 109.297 179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -126.12 17.25 7.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 0.0 109.294 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -68.81 130.49 91.67 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.122 . . . . 0.0 108.319 -179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.41 8.95 Favored 'Trans proline' 0 C--N 1.359 1.117 0 O-C-N 124.48 1.779 . . . . 0.0 110.992 -179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -105.8 11.27 32.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.468 1.105 . . . . 0.0 109.298 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.1 mttt -73.45 153.42 89.93 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 109.307 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 55.8 4.03 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.503 1.791 . . . . 0.0 111.007 179.949 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -134.0 140.92 47.02 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.521 1.138 . . . . 0.0 110.289 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 60.92 176.9 1.8 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -35.57 2.88 Favored 'Cis proline' 0 C--N 1.36 1.134 0 C-N-CA 121.014 -2.494 . . . . 0.0 110.982 0.024 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 15.1 mmt180 -146.38 117.4 7.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.543 1.152 . . . . 0.0 110.302 -179.945 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 125.46 81.61 0.45 Allowed Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.491 1.119 . . . . 0.0 111.0 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 89.33 1.16 Allowed 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.486 1.782 . . . . 0.0 111.025 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -166.17 96.71 0.75 Allowed Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.546 1.154 . . . . 0.0 110.287 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 -172.99 1.41 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.534 1.807 . . . . 0.0 110.999 179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 6.5 tp60 45.18 88.86 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.505 1.128 . . . . 0.0 110.328 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 14.9 m -68.23 152.57 45.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.545 1.153 . . . . 0.0 110.439 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -105.45 -54.4 2.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.532 1.145 . . . . 0.0 110.009 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.2 tt -88.96 144.6 26.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 109.316 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.499 1.124 . . . . 0.0 109.282 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.409 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.994 2 O4'-C4'-C3' 91.478 -10.016 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.596 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.941 1 O4'-C4'-C3' 90.454 -10.747 . 0.021 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.472 ' OP2' " C5'" ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 117.093 8.325 . 0.01 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.453 " H4'" ' HA3' ' A' ' 14' ' ' GLY . . . . . . . . 0 C3'--C2' 1.503 -1.958 1 O4'-C4'-C3' 90.134 -10.976 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.515 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.985 2 O4'-C4'-C3' 94.032 -8.191 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . 0.503 ' C4 ' ' NH2' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.875 2 O4'-C4'-C3' 90.941 -10.399 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 O4'-C4'-C3' 92.438 -9.33 . 0.0 OUTLIER '7D dist 1a' 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 1.453 -0.307 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -152.25 117.92 5.38 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.425 1.078 . . . . 0.0 110.386 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 72.7 t -151.75 138.48 12.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 0.0 109.261 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -124.78 140.38 48.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.43 1.081 . . . . 0.0 109.286 179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 51.5 p -152.64 145.62 24.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.518 1.136 . . . . 0.0 110.0 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -164.88 167.84 38.81 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.546 1.154 . . . . 0.0 110.975 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 14.5 mm-40 -89.36 136.63 32.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 0.748 . . . . 0.0 110.281 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -168.29 121.47 0.87 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.539 1.149 . . . . 0.0 109.287 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.0 pt20 -116.07 168.93 9.65 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.453 1.096 . . . . 0.0 110.276 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.6 m-20 -118.85 169.3 9.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.3 mmt85 -151.24 -55.5 0.15 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.57 1.169 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 -84.96 101.26 12.22 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 1.145 . . . . 0.0 110.259 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 44.35 -160.84 0.09 OUTLIER Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.503 1.127 . . . . 0.0 111.006 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -166.87 103.1 0.2 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.459 ' O ' ' CZ ' ' A' ' 16' ' ' ARG . 0.5 OUTLIER -142.4 -58.52 0.45 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.584 0.814 . . . . 0.0 110.286 -179.959 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.459 ' CZ ' ' O ' ' A' ' 15' ' ' GLU . 0.1 OUTLIER -130.36 107.87 9.57 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.568 1.167 . . . . 0.0 110.293 179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.8 ttp180 -112.53 116.56 30.44 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.512 1.132 . . . . 0.0 110.316 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.59 ' HD2' HD12 ' A' ' 21' ' ' LEU . 8.0 mtm180 -125.85 56.62 1.39 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.515 1.134 . . . . 0.0 110.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.7 m 62.81 -79.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.418 1.073 . . . . 0.0 109.976 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.3 tt0 -160.8 34.42 0.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 0.0 110.337 179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.804 HD13 ' O ' ' A' ' 21' ' ' LEU . 0.9 OUTLIER -83.36 106.03 14.8 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 109.288 -179.926 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.43 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 6.5 m-20 -70.45 159.71 33.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.574 1.171 . . . . 0.0 109.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 19.3 mmm180 -65.72 -9.04 24.31 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.57 1.169 . . . . 0.0 110.261 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -126.53 28.35 5.95 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.437 1.086 . . . . 0.0 109.318 -179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 5.0 mt-30 -112.97 -177.7 3.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.146 . . . . 0.0 110.22 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.7 t -114.82 137.18 52.26 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 0.0 108.33 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.486 ' HB3' " H4'" ' B' ' 519' ' ' ' U' . . . -107.34 39.6 1.86 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.565 1.166 . . . . 0.0 109.274 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 1.5 t80 -136.76 -51.12 0.67 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.455 1.097 . . . . 0.0 110.996 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.526 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -106.07 -23.7 12.56 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.459 1.1 . . . . 0.0 108.294 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.526 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.12 26.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.115 . . . . 0.0 109.335 -179.93 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.427 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 25.7 tt0 -88.15 167.95 13.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.561 1.163 . . . . 0.0 110.295 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.427 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -127.0 120.59 29.42 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.442 1.089 . . . . 0.0 109.29 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.28 -38.29 1.78 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.47 1.106 . . . . 0.0 110.985 179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.515 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -117.35 161.81 18.94 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 0.755 . . . . 0.0 109.615 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -96.96 160.46 14.34 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.499 1.125 . . . . 0.0 108.043 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.588 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -56.96 -42.2 79.69 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.226 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.7 mttt -62.69 -13.61 34.28 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.58 1.175 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -124.42 24.41 7.96 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.515 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.7 t -68.07 126.8 93.08 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.449 1.093 . . . . 0.0 108.379 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.66 8.63 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.509 1.794 . . . . 0.0 111.015 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -97.19 -19.59 18.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 0.0 109.294 179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.531 ' HG2' ' CE2' ' A' ' 28' ' ' TYR . 4.9 mmtm -50.11 106.43 0.64 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.29 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 119.0 5.48 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.491 1.785 . . . . 0.0 111.045 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -50.73 133.2 26.23 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.425 1.078 . . . . 0.0 110.29 -179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 135.77 -178.38 18.73 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.482 1.114 . . . . 0.0 110.981 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 154.88 99.93 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 120.979 -2.509 . . . . 0.0 111.025 -0.04 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.2 mmt180 -94.81 81.6 3.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.446 1.092 . . . . 0.0 110.313 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 96.49 -162.1 22.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.498 1.124 . . . . 0.0 110.996 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 145.04 30.9 Favored 'Trans proline' 0 C--N 1.359 1.107 0 O-C-N 124.515 1.797 . . . . 0.0 110.974 -179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 12.4 mtm180 -116.63 87.05 19.9 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.57 1.169 . . . . 0.0 110.255 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -57.99 0.05 OUTLIER 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.799 . . . . 0.0 110.977 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.46 ' O ' ' C ' ' A' ' 53' ' ' THR . 2.8 tt0 -175.96 -53.0 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.117 . . . . 0.0 110.309 -179.944 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.753 ' O ' HG23 ' A' ' 53' ' ' THR . 4.8 t 33.57 48.78 0.21 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.533 1.146 . . . . 0.0 110.432 -179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.3 m 58.51 160.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.115 . . . . 0.0 109.915 179.912 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 10.4 mp 65.87 111.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.514 1.134 . . . . 0.0 109.273 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.533 1.146 . . . . 0.0 109.269 179.96 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.962 2 O4'-C4'-C3' 91.358 -10.101 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.004 3 O4'-C4'-C3' 91.333 -10.12 . 0.071 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.486 " H4'" ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 C1'-O4'-C4' 117.247 8.497 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.506 " C2'" ' OP1' ' B' ' 521' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.503 -2.029 2 O4'-C4'-C3' 91.004 -10.354 . 0.062 9a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.588 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.195 -10.218 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.875 2 O4'-C4'-C3' 91.866 -9.738 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.962 2 O4'-C4'-C3' 91.624 -9.912 . 0.0 OUTLIER '7D dist 9a' 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 -0.339 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 70.5 p -117.24 159.06 23.26 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.515 1.135 . . . . 0.0 110.423 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.539 HG12 HG22 ' A' ' 4' ' ' VAL . 70.2 t -89.77 98.77 8.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.523 1.14 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.539 HG22 HG12 ' A' ' 3' ' ' VAL . 21.4 m 40.48 62.85 0.15 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 0.0 109.241 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 38.4 m -136.37 164.97 26.89 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.554 1.159 . . . . 0.0 110.029 179.924 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 153.18 -115.71 0.69 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.432 1.083 . . . . 0.0 111.022 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -92.05 150.86 20.74 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.524 0.779 . . . . 0.0 110.275 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -64.7 0.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 109.341 179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.4 tt0 -177.19 91.53 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.346 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -149.97 122.72 8.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.316 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -152.56 98.11 2.33 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.43 1.081 . . . . 0.0 110.332 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 31.2 tt0 53.53 93.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.606 1.191 . . . . 0.0 110.349 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -138.78 76.63 0.34 Allowed Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.465 1.103 . . . . 0.0 111.071 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 161.32 162.4 12.78 Favored Glycine 0 CA--C 1.529 0.967 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -130.29 104.23 7.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 0.75 . . . . 0.0 110.277 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -174.2 100.6 0.1 Allowed 'General case' 0 C--N 1.326 -0.423 0 O-C-N 124.494 1.122 . . . . 0.0 110.258 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.434 ' C ' ' N ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -79.88 91.33 5.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 110.299 -179.983 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.853 ' HG2' HD12 ' A' ' 21' ' ' LEU . 3.8 mtm180 39.81 29.44 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.502 1.126 . . . . 0.0 110.208 179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.434 ' N ' ' C ' ' A' ' 17' ' ' ARG . 0.1 OUTLIER -38.81 -51.62 1.73 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.588 1.18 . . . . 0.0 110.023 179.957 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -129.61 44.23 3.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.272 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.853 HD12 ' HG2' ' A' ' 18' ' ' ARG . 1.0 OUTLIER -106.24 85.01 2.12 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 -179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER -68.09 162.93 23.6 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 109.315 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 13.2 tpt180 -64.71 -10.52 27.8 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 110.361 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.69 29.18 4.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.587 1.179 . . . . 0.0 109.272 -179.93 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.465 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -118.32 123.87 46.4 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.565 1.166 . . . . 0.0 110.353 -179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.9 t -59.44 132.5 54.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.566 1.167 . . . . 0.0 108.31 179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' HB2' ' CD2' ' A' ' 21' ' ' LEU . . . -103.11 37.14 2.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.476 1.11 . . . . 0.0 109.3 179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 4.8 t80 -132.44 -50.51 0.92 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 111.037 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.541 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.4 p -108.32 -23.24 11.99 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.472 1.108 . . . . 0.0 108.343 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.541 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.81 26.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 0.0 109.214 179.888 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.522 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 6.3 mm-40 -101.09 130.01 47.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.519 1.137 . . . . 0.0 110.327 179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -88.48 135.72 33.34 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.255 -179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.81 -33.7 2.91 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.508 1.13 . . . . 0.0 110.996 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.504 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.2 p-80 -128.81 162.52 27.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 0.759 . . . . 0.0 109.641 179.904 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.5 ' CH2' ' C5 ' ' B' ' 522' ' ' ' C' . 4.2 m0 -96.41 160.23 14.52 Favored 'General case' 0 C--N 1.326 -0.449 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.437 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.58 -35.47 74.34 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.555 1.159 . . . . 0.0 109.353 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.5 mttm -68.45 -8.93 45.13 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.445 1.09 . . . . 0.0 109.365 179.922 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.1 20.71 5.82 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.476 1.11 . . . . 0.0 109.331 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.504 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -64.16 131.84 95.12 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.563 1.164 . . . . 0.0 108.317 179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 0.58 8.73 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.428 1.752 . . . . 0.0 111.002 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 55.0 tttp -96.7 -19.37 19.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 12.5 mttt -58.67 110.3 2.51 Favored Pre-proline 0 C--N 1.324 -0.542 0 O-C-N 124.502 1.126 . . . . 0.0 109.253 -179.939 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -55.96 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.531 1.806 . . . . 0.0 111.004 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -96.8 139.92 32.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 0.0 110.308 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 130.47 -178.4 17.64 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.542 1.151 . . . . 0.0 111.022 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 159.41 98.01 Favored 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 120.961 -2.516 . . . . 0.0 111.009 -0.061 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -86.51 127.48 34.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 0.0 110.337 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -72.36 -156.87 3.22 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.458 1.099 . . . . 0.0 110.97 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 112.7 3.62 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.472 1.775 . . . . 0.0 111.004 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . 0.454 ' CG ' ' HD2' ' A' ' 51' ' ' PRO . 7.1 ttp180 -120.69 144.04 37.83 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.481 1.113 . . . . 0.0 110.298 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.454 ' HD2' ' CG ' ' A' ' 50' ' ' ARG . 18.4 Cg_endo -74.99 100.29 1.34 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.545 1.813 . . . . 0.0 111.027 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 4.3 mm100 -126.68 142.7 51.46 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.455 1.097 . . . . 0.0 110.287 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 21.5 m -128.27 109.7 11.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 110.414 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -122.08 132.87 54.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.938 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 mt -136.66 166.25 24.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 0.0 109.321 179.954 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 0.0 109.243 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.432 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 C1'-O4'-C4' 117.198 8.442 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.93 1 O4'-C4'-C3' 90.954 -10.39 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.94 2 C1'-O4'-C4' 117.157 8.397 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.539 " O5'" ' C2 ' ' B' ' 520' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.957 0 C3'-C2'-O2' 102.687 -3.66 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.447 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 O4'-C4'-C3' 91.365 -10.097 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . 0.5 ' C5 ' ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 91.4 -10.072 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.012 3 C1'-O4'-C4' 117.088 8.32 . 0.01 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 1.452 -0.363 0 N-CA-C 109.358 -0.608 . . . . 0.0 109.358 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.7 m -137.38 142.3 41.73 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 110.336 -179.938 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.6 m -136.62 132.57 48.46 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.417 0 O-C-N 124.514 1.134 . . . . 0.0 109.246 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.9 p -169.17 126.72 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 32.6 p -143.53 153.35 42.49 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.512 1.133 . . . . 0.0 109.968 -179.931 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -122.7 134.78 9.79 Favored Glycine 0 CA--C 1.529 0.935 0 O-C-N 124.442 1.089 . . . . 0.0 111.007 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -132.63 152.6 51.61 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 0.753 . . . . 0.0 110.324 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.8 pttm -156.49 155.38 31.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.528 1.142 . . . . 0.0 109.257 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.9 tm0? -165.45 110.15 0.87 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.54 1.15 . . . . 0.0 110.269 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.4 t70 -157.82 140.25 14.54 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.529 1.143 . . . . 0.0 109.326 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -132.86 136.74 46.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 14.0 pt20 -88.0 154.41 20.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.285 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 130.51 61.47 0.1 OUTLIER Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.422 1.076 . . . . 0.0 110.956 -179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -91.14 105.12 3.24 Favored Glycine 0 CA--C 1.529 0.961 0 N-CA-C 111.054 -0.818 . . . . 0.0 111.054 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.1 mm-40 -102.26 -61.94 1.33 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 0.767 . . . . 0.0 110.358 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 67.77 114.94 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.478 1.111 . . . . 0.0 110.249 179.915 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.582 ' O ' ' C2 ' ' B' ' 520' ' ' ' U' . 8.7 ttt-85 177.88 129.05 0.05 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 110.369 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.431 ' O ' ' N ' ' A' ' 20' ' ' GLN . 49.1 mtm180 -149.71 65.06 0.99 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.537 1.148 . . . . 0.0 110.297 -179.934 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -40.47 97.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.017 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.431 ' N ' ' O ' ' A' ' 18' ' ' ARG . 7.2 mt-30 38.85 53.91 2.0 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.552 1.157 . . . . 0.0 110.318 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.424 ' CB ' ' HB3' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -88.61 105.92 17.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 0.0 109.279 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 41.5 m-20 -76.6 144.87 39.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.468 1.105 . . . . 0.0 109.286 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.86 -12.74 19.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.444 1.09 . . . . 0.0 110.28 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 49.0 p-10 -119.66 33.51 5.59 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 1.086 . . . . 0.0 109.333 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.415 ' HG3' ' CD ' ' A' ' 32' ' ' LYS . 1.4 mt-30 -115.99 176.66 4.99 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.101 . . . . 0.0 110.276 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.7 t -113.83 132.96 55.69 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 108.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.46 37.77 1.94 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 0.0 109.365 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.505 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -133.06 -50.29 0.88 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.509 1.131 . . . . 0.0 110.997 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.53 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.7 p -109.01 -22.15 12.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 108.249 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.53 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.4 OUTLIER 91.23 25.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 109.333 -179.951 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.529 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.9 mm-40 -80.51 -177.66 6.33 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.512 1.133 . . . . 0.0 110.315 179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.415 ' CD ' ' HG3' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -139.71 116.78 11.09 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.584 1.177 . . . . 0.0 109.313 -179.955 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.26 -50.71 0.86 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.484 1.115 . . . . 0.0 111.03 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 10.4 p-80 -100.4 160.94 13.94 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 0.744 . . . . 0.0 109.647 179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m0 -95.6 162.7 13.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.5 1.125 . . . . 0.0 108.012 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.617 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.58 -39.91 77.82 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.523 1.139 . . . . 0.0 109.264 -179.901 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.483 ' NZ ' ' HB3' ' A' ' 36' ' ' ALA . 0.1 OUTLIER -67.99 -14.2 62.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.142 . . . . 0.0 109.247 -179.969 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.8 t0 -118.58 16.4 13.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 0.0 109.296 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.562 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -61.69 123.67 78.04 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 108.301 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.421 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.1 9.3 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.532 1.807 . . . . 0.0 110.983 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.88 -18.16 18.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.094 . . . . 0.0 109.329 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.464 ' CG ' ' CE2' ' A' ' 28' ' ' TYR . 10.8 mttt -57.19 153.43 25.66 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.571 1.169 . . . . 0.0 109.314 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 120.28 6.0 Favored 'Trans proline' 0 C--N 1.361 1.21 0 O-C-N 124.493 1.786 . . . . 0.0 111.061 179.937 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 5.2 ttt85 -100.27 75.81 1.84 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 75.35 176.3 38.61 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.549 1.156 . . . . 0.0 110.998 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 142.16 73.92 Favored 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 120.975 -2.511 . . . . 0.0 111.066 -0.125 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.0 ttp180 -83.29 119.6 24.79 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.28 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 167.12 97.28 0.11 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.488 1.118 . . . . 0.0 110.972 -179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 85.8 1.49 Allowed 'Trans proline' 0 C--N 1.359 1.116 0 O-C-N 124.454 1.765 . . . . 0.0 110.975 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . 0.461 HH21 HD21 ' A' ' 56' ' ' LEU . 0.4 OUTLIER -51.19 106.85 0.7 Allowed Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.601 1.188 . . . . 0.0 110.317 179.976 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -43.49 0.39 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.439 1.757 . . . . 0.0 110.975 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.1 tt0 43.46 76.7 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 0.0 110.304 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.437 HG23 ' N ' ' A' ' 54' ' ' SER . 5.4 t -108.18 -49.72 3.15 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.361 -179.949 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.437 ' N ' HG23 ' A' ' 53' ' ' THR . 0.2 OUTLIER -140.04 83.03 1.9 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.526 1.141 . . . . 0.0 109.981 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 179.07 178.87 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.461 HD21 HH21 ' A' ' 50' ' ' ARG . 7.1 mp . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.298 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.435 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 C1'-O4'-C4' 116.77 7.967 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.505 ' C6 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.963 1 O4'-C4'-C3' 90.655 -10.604 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.86 2 C1'-O4'-C4' 116.968 8.187 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.582 ' C2 ' ' O ' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.966 3 O4'-C4'-C3' 91.501 -9.999 . 0.03 3g . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.617 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 117.265 8.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.949 2 O4'-C4'-C3' 91.302 -10.141 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 O4'-C4'-C3' 91.518 -9.987 . 0.143 3d . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . 0.439 ' C ' ' HG1' ' A' ' 2' ' ' THR . . . . . . . . 0 N--CA 1.452 -0.339 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.439 ' HG1' ' C ' ' A' ' 1' ' ' ALA . 69.3 p 46.66 -172.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.54 1.15 . . . . 0.0 110.415 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 52.2 t -141.42 145.2 25.03 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 0.0 109.326 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.6 m -92.46 170.05 1.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 0.0 109.261 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 73.6 p -178.05 121.2 0.1 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.977 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -125.11 167.68 17.41 Favored Glycine 0 CA--C 1.529 0.967 0 O-C-N 124.51 1.131 . . . . 0.0 110.983 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.8 tp60 -141.08 134.84 30.31 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.481 0.753 . . . . 0.0 110.201 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -83.62 161.71 21.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.462 1.101 . . . . 0.0 109.222 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.9 pt20 -83.99 156.35 22.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 110.292 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.8 m-20 -64.39 129.18 38.91 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.097 . . . . 0.0 109.338 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.92 116.19 24.82 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.484 1.115 . . . . 0.0 110.345 -179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.6 pm0 -45.32 149.53 0.52 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.445 1.091 . . . . 0.0 110.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -126.92 -115.38 1.94 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.511 1.132 . . . . 0.0 110.974 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -101.73 -165.89 27.19 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.608 0.828 . . . . 0.0 111.045 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 -160.43 128.39 4.58 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.575 0.809 . . . . 0.0 110.31 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 29.0 mtt180 -109.06 164.74 12.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.517 1.136 . . . . 0.0 110.253 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.527 ' HB3' " H2'" ' B' ' 520' ' ' ' U' . 0.3 OUTLIER -79.38 74.2 6.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.566 1.166 . . . . 0.0 110.284 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.8 ptt85 -175.9 50.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 110.292 -179.92 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 60.6 p -44.0 111.27 0.27 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.547 1.154 . . . . 0.0 109.98 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER 38.9 52.7 1.97 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.499 1.124 . . . . 0.0 110.314 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.598 HD13 ' O ' ' A' ' 21' ' ' LEU . 1.6 tm? -122.38 97.38 5.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.478 1.111 . . . . 0.0 109.305 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.443 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 6.5 m-20 -74.18 165.29 25.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.497 1.123 . . . . 0.0 109.323 179.951 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 22.7 mmm180 -67.71 -7.22 25.34 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.469 1.106 . . . . 0.0 110.232 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 p30 -124.26 24.89 7.94 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HB2' HD22 ' A' ' 21' ' ' LEU . 23.1 mt-30 -112.12 175.83 5.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.47 1.106 . . . . 0.0 110.26 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.9 t -107.21 134.67 49.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.474 1.109 . . . . 0.0 108.3 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.444 ' O ' " C4'" ' B' ' 519' ' ' ' U' . . . -104.07 38.34 1.87 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.549 1.155 . . . . 0.0 109.295 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C4 ' ' B' ' 518' ' ' ' U' . 1.8 t80 -133.83 -52.66 0.86 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 0.0 110.98 179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.511 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.34 -18.3 13.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.11 . . . . 0.0 108.245 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.511 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.45 22.93 0.04 OUTLIER 'General case' 0 C--N 1.323 -0.546 0 O-C-N 124.56 1.163 . . . . 0.0 109.291 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.57 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 6.1 tp10 -85.26 131.96 34.34 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.457 1.098 . . . . 0.0 110.308 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -93.0 119.71 32.54 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.483 1.114 . . . . 0.0 109.316 179.964 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.09 -51.16 0.77 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.564 1.165 . . . . 0.0 110.93 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 6.8 p-80 -105.72 159.45 15.97 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 0.0 109.627 -179.927 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -93.96 162.38 13.92 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.534 1.146 . . . . 0.0 107.937 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.574 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.35 -43.31 83.36 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.496 1.123 . . . . 0.0 109.278 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.2 mmtm -66.36 -11.03 48.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -118.89 9.37 11.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.5 1.125 . . . . 0.0 109.253 -179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.483 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.84 126.86 88.09 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.565 1.165 . . . . 0.0 108.337 179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.22 9.17 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.467 1.772 . . . . 0.0 111.011 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -95.06 -19.75 19.89 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.473 1.108 . . . . 0.0 109.274 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.1 mttt -50.71 106.79 0.69 Allowed Pre-proline 0 C--N 1.325 -0.457 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 169.58 22.3 Favored 'Trans proline' 0 C--N 1.361 1.199 0 O-C-N 124.46 1.769 . . . . 0.0 111.006 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -45.65 146.3 1.14 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.51 1.131 . . . . 0.0 110.34 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 150.4 176.09 23.08 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.519 1.137 . . . . 0.0 111.014 179.979 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.97 -43.07 0.73 Allowed 'Cis proline' 0 C--N 1.358 1.074 0 C-N-CA 121.027 -2.489 . . . . 0.0 111.003 0.01 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.29 124.34 42.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.122 . . . . 0.0 110.329 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -136.71 -145.66 5.04 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.439 1.087 . . . . 0.0 110.992 -179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.07 86.43 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.468 1.773 . . . . 0.0 110.969 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . 0.432 ' NH1' ' HB3' ' A' ' 50' ' ' ARG . 0.2 OUTLIER -149.73 94.83 3.79 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.116 . . . . 0.0 110.289 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 127.68 10.89 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.487 1.782 . . . . 0.0 111.04 180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -70.14 -61.39 1.79 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.424 1.077 . . . . 0.0 110.291 -179.922 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 34.7 p 42.35 62.26 1.74 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 110.364 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 7.1 t -104.78 -58.41 1.89 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.52 1.137 . . . . 0.0 109.98 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -154.18 99.3 2.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 0.0 109.286 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 tp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 109.356 179.966 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.444 ' C5 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.022 1 O4'-C4'-C3' 90.844 -10.469 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.598 ' C4 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.939 1 O4'-C4'-C3' 90.875 -10.446 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.444 " C4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.932 2 C1'-O4'-C4' 117.003 8.225 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.527 " H2'" ' HB3' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.878 2 O4'-C4'-C3' 92.432 -9.335 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.574 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.938 1 O4'-C4'-C3' 90.1 -11.0 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.049 2 O4'-C4'-C3' 91.854 -9.747 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . 0.602 " O5'" ' C2 ' ' B' ' 523' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.0 0 C3'-C2'-O2' 102.674 -3.664 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.345 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.412 ' O ' HG23 ' A' ' 2' ' ' THR . 6.5 t -151.42 115.17 4.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 110.379 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.7 p -165.81 159.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.077 . . . . 0.0 109.319 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.8 p -155.31 130.11 1.48 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.568 1.168 . . . . 0.0 109.336 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.5 t -175.46 151.11 1.17 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.544 1.152 . . . . 0.0 109.999 -179.911 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.476 ' H ' ' NE2' ' A' ' 7' ' ' GLN . . . 143.95 83.14 0.06 OUTLIER Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.537 1.148 . . . . 0.0 111.0 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . 0.476 ' NE2' ' H ' ' A' ' 6' ' ' GLY . 0.2 OUTLIER -168.84 133.71 1.58 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 0.766 . . . . 0.0 110.32 179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.61 158.04 22.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 0.0 109.313 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 11.8 pt20 -128.2 158.44 38.08 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 110.28 -179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -149.86 136.29 19.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.479 1.112 . . . . 0.0 109.296 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -158.78 125.97 4.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 110.347 179.917 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -132.06 157.48 44.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 0.0 110.298 -179.912 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 141.59 115.34 1.15 Allowed Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.546 1.154 . . . . 0.0 110.969 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.7 124.42 4.63 Favored Glycine 0 CA--C 1.531 1.083 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 -179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -92.56 142.15 27.71 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.566 0.804 . . . . 0.0 110.306 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -167.24 -59.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 0.0 110.331 -179.915 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.6 mtp180 177.46 122.03 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 110.278 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 17.0 mtm180 -109.75 45.11 1.11 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.451 1.095 . . . . 0.0 110.31 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER 55.31 -93.02 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 0.0 109.987 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.47 38.09 2.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 110.326 179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.419 HD21 ' O ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -81.92 91.61 6.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 109.299 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 -66.18 157.98 29.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.466 1.104 . . . . 0.0 109.302 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.7 mmt180 -64.86 -10.29 27.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.471 1.107 . . . . 0.0 110.294 -179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.417 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 36.5 p30 -131.41 29.58 4.56 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.416 1.072 . . . . 0.0 109.35 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.461 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 1.2 tt0 -118.38 117.53 29.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.572 1.17 . . . . 0.0 110.279 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -61.62 133.88 56.15 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 108.321 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.408 ' O ' " C5'" ' B' ' 519' ' ' ' U' . . . -101.04 34.9 2.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 109.327 179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.558 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 11.5 t80 -131.47 -60.32 0.94 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.475 1.109 . . . . 0.0 111.011 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.5 p -95.34 -30.56 13.87 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.526 1.141 . . . . 0.0 108.34 179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.14 29.04 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.561 1.163 . . . . 0.0 109.256 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.482 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -109.4 129.46 55.54 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.462 1.101 . . . . 0.0 110.313 -179.991 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.4 OUTLIER -85.23 141.76 29.9 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.489 1.118 . . . . 0.0 109.359 179.948 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.31 -35.06 2.67 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.557 1.16 . . . . 0.0 110.985 179.936 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.1 p-80 -127.26 170.52 12.36 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.495 0.762 . . . . 0.0 109.594 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m0 -103.08 158.17 16.49 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 0.0 108.046 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.57 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.73 -37.58 73.82 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.464 1.102 . . . . 0.0 109.345 179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 30.2 mttm -63.91 -16.24 60.98 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 1.121 . . . . 0.0 109.261 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -125.28 29.11 6.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.461 1.101 . . . . 0.0 109.34 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.6 t -68.62 132.09 91.15 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.563 1.165 . . . . 0.0 108.305 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.7 Cg_endo -74.99 0.8 8.46 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.517 1.799 . . . . 0.0 111.034 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.83 -18.96 17.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.238 -179.918 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.401 ' HA ' ' HD3' ' A' ' 43' ' ' PRO . 2.5 mmtp -53.43 149.77 13.79 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.232 -179.944 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 42' ' ' LYS . 18.2 Cg_endo -75.04 179.07 6.46 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.473 1.775 . . . . 0.0 110.963 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.17 129.8 43.68 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 110.246 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -122.27 179.72 16.13 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.449 1.093 . . . . 0.0 111.04 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 177.44 39.09 Favored 'Cis proline' 0 C--N 1.36 1.169 0 C-N-CA 121.007 -2.497 . . . . 0.0 110.987 -0.023 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -155.49 141.24 18.04 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 72.91 -161.78 54.54 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.498 1.124 . . . . 0.0 111.04 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 115.01 4.16 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.538 1.809 . . . . 0.0 111.04 179.952 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.6 ptt-85 -81.25 147.85 61.77 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.465 1.103 . . . . 0.0 110.305 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.567 ' HB2' ' C4 ' ' B' ' 523' ' ' ' U' . 18.6 Cg_endo -74.93 -46.31 0.25 Allowed 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.494 1.787 . . . . 0.0 111.054 179.954 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 43.4 tt0 -100.43 107.04 18.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.541 1.151 . . . . 0.0 110.28 179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 m -68.88 118.23 11.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.468 1.105 . . . . 0.0 110.406 179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 59.8 p -116.25 155.2 28.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.628 1.205 . . . . 0.0 110.031 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.5 tt 64.05 132.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.398 1.061 . . . . 0.0 109.352 -179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.1 mm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 109.304 -179.965 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.442 " C5'" ' OP2' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.013 2 O4'-C4'-C3' 91.428 -10.052 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.558 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.935 1 O4'-C4'-C3' 90.006 -11.067 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.408 " C5'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 O4'-C4'-C3' 92.077 -9.588 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 C1'-O4'-C4' 116.67 7.855 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.57 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.933 3 C1'-O4'-C4' 116.999 8.221 . 0.151 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 91.563 -9.955 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . 0.567 ' C4 ' ' HB2' ' A' ' 51' ' ' PRO . . . . . . . . 0 C3'--C2' 1.504 -1.877 2 O4'-C4'-C3' 92.43 -9.336 . 0.287 3d . 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 -0.304 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.5 t -151.41 136.87 17.73 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.587 1.179 . . . . 0.0 110.433 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -171.59 122.73 0.06 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 109.302 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.5 p -108.72 157.56 8.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.477 1.11 . . . . 0.0 109.301 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 14.9 m -100.86 119.52 38.79 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.519 1.137 . . . . 0.0 109.959 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -65.3 -172.7 3.7 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.515 1.134 . . . . 0.0 110.992 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.4 mm-40 -120.49 152.54 37.88 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 0.763 . . . . 0.0 110.324 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -125.07 117.22 23.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.298 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -107.82 167.74 9.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.541 1.151 . . . . 0.0 110.327 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.41 141.31 51.45 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 109.287 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 63.8 mtp180 -119.17 132.67 55.99 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.565 1.166 . . . . 0.0 110.287 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -133.02 129.5 38.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 0.0 110.299 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -59.58 -175.28 0.88 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.534 1.146 . . . . 0.0 111.061 -179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -143.02 -54.1 0.03 OUTLIER Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.025 -0.83 . . . . 0.0 111.025 179.938 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -89.04 43.4 1.14 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 0.765 . . . . 0.0 110.298 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.93 113.35 8.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -111.22 64.85 0.61 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.449 1.093 . . . . 0.0 110.265 179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.444 ' O ' ' N ' ' A' ' 20' ' ' GLN . 8.6 mtm180 52.17 68.44 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.547 1.154 . . . . 0.0 110.305 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.402 ' O ' ' C ' ' A' ' 20' ' ' GLN . 98.3 p -44.49 95.66 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.507 1.129 . . . . 0.0 109.938 -179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.444 ' N ' ' O ' ' A' ' 18' ' ' ARG . 2.4 mm-40 38.62 42.69 0.61 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.436 1.085 . . . . 0.0 110.33 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.56 HD13 ' O ' ' A' ' 21' ' ' LEU . 1.7 tm? -95.41 94.24 7.7 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.5 OUTLIER -69.67 160.28 31.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 109.291 179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.5 tpt180 -65.72 -12.91 57.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.348 179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.3 m-20 -127.3 24.63 6.26 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.445 1.09 . . . . 0.0 109.26 -179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 3.8 tt0 -108.4 119.25 38.97 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 110.273 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.8 t -53.87 130.27 36.65 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 108.352 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.83 36.18 2.01 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 109.35 179.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 8.5 t80 -131.03 -51.1 1.03 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.524 1.14 . . . . 0.0 111.014 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.9 p -108.41 -22.84 12.14 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.554 1.159 . . . . 0.0 108.258 -179.984 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.58 27.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.499 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 42.2 mt-10 -103.15 123.46 46.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 110.302 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 4.2 tttt -82.92 136.69 34.49 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.512 1.133 . . . . 0.0 109.304 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.87 -24.09 4.89 Favored Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.514 1.134 . . . . 0.0 111.046 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.462 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 16.3 p-80 -139.87 155.51 47.18 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.526 0.78 . . . . 0.0 109.648 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.8 m0 -88.79 160.89 17.05 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 0.0 107.992 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.474 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -60.13 -34.49 73.59 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.495 1.122 . . . . 0.0 109.239 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mmtp -68.76 -9.02 48.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.453 1.096 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -127.06 19.29 7.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 109.245 -179.918 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.462 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -64.64 131.68 95.19 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.427 1.079 . . . . 0.0 108.311 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.536 1.809 . . . . 0.0 111.02 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 3.2 tttm -93.07 -20.31 20.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 0.0 109.323 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -51.39 107.06 0.74 Allowed Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.499 1.124 . . . . 0.0 109.281 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 165.67 30.83 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.424 1.749 . . . . 0.0 111.025 179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 3.2 tpp180 -42.02 118.29 1.11 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.291 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -140.01 -179.16 17.57 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.511 1.132 . . . . 0.0 110.991 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 141.93 73.24 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.987 0.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -80.7 164.88 22.48 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.556 1.16 . . . . 0.0 110.3 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 135.43 -145.91 17.94 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.496 1.122 . . . . 0.0 110.957 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 75.42 3.72 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.454 1.765 . . . . 0.0 110.98 -179.949 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -122.56 119.55 28.22 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 0.0 110.305 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.96 89.51 1.15 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.777 . . . . 0.0 110.95 -179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -171.44 129.97 0.71 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.476 1.11 . . . . 0.0 110.305 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 47.1 m 60.54 145.55 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.444 1.09 . . . . 0.0 110.47 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 15.4 m -152.98 -57.93 0.13 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 0.0 109.961 -179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.1 pp -149.04 72.28 1.17 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.548 1.155 . . . . 0.0 109.322 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 0.0 109.377 -179.899 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.44 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.918 2 O4'-C4'-C3' 94.067 -8.167 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.001 1 O4'-C4'-C3' 91.44 -10.043 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 116.87 8.078 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.467 ' O4 ' ' CB ' ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.927 1 C1'-O4'-C4' 115.102 6.113 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.474 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 O4'-C4'-C3' 91.127 -10.267 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.916 3 C1'-O4'-C4' 116.895 8.106 . 0.038 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.981 2 O4'-C4'-C3' 92.203 -9.498 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.5 ' O ' HG23 ' A' ' 2' ' ' THR . 4.4 t -166.4 109.71 0.76 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.533 1.146 . . . . 0.0 110.411 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.5 p -172.72 163.41 0.32 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.378 1.049 . . . . 0.0 109.316 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 4.7 m -126.33 131.2 71.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 0.0 109.331 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 5.2 t 167.82 143.25 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.168 . . . . 0.0 110.011 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 142.24 129.72 2.43 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.506 1.129 . . . . 0.0 110.99 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -172.33 147.12 1.92 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.53 0.782 . . . . 0.0 110.377 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -143.72 172.26 13.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.363 179.995 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.9 pt20 -128.32 163.05 25.65 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.588 1.18 . . . . 0.0 110.304 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -116.5 132.33 56.71 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.508 1.13 . . . . 0.0 109.33 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -102.36 146.06 28.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.108 . . . . 0.0 110.311 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -136.62 168.24 19.88 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.301 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.8 155.05 21.2 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.485 1.116 . . . . 0.0 111.028 -179.928 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 148.77 93.36 0.11 Allowed Glycine 0 CA--C 1.53 1.017 0 N-CA-C 110.99 -0.844 . . . . 0.0 110.99 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 mt-10 -125.51 171.99 10.06 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.497 0.763 . . . . 0.0 110.314 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -79.39 147.12 32.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 0.0 110.293 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 13.0 mtt180 -63.85 -57.84 8.63 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.534 1.146 . . . . 0.0 110.294 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.44 ' O ' ' N ' ' A' ' 20' ' ' GLN . 8.9 mtm-85 -86.79 53.97 3.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.534 1.147 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -39.27 97.44 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.516 1.135 . . . . 0.0 110.0 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.5 OUTLIER 38.79 56.66 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 110.287 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.413 HD23 ' HA ' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -77.54 93.71 4.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.982 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -62.81 144.99 56.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.115 . . . . 0.0 109.388 179.944 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.78 -11.95 21.07 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.458 1.099 . . . . 0.0 110.281 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.4 p30 -121.38 32.55 5.87 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.168 . . . . 0.0 109.32 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.451 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.3 OUTLIER -106.06 176.59 5.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.3 t -120.11 126.09 49.86 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.48 1.112 . . . . 0.0 108.331 179.93 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -96.54 34.59 1.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 109.267 -179.925 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.592 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 12.0 t80 -128.16 -54.78 1.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.546 1.154 . . . . 0.0 111.058 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -106.52 -24.3 12.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.426 1.079 . . . . 0.0 108.375 179.921 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.53 25.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 0.0 109.284 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.532 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.3 tm-20 -91.5 165.9 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.456 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 3.8 mtpt -123.31 129.41 51.3 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.451 1.094 . . . . 0.0 109.288 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.0 -28.06 4.19 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.47 1.106 . . . . 0.0 110.969 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.566 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.6 p-80 -129.47 162.58 27.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 0.786 . . . . 0.0 109.631 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -97.76 159.31 15.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.568 1.167 . . . . 0.0 107.949 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.439 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.51 -35.41 74.11 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 0.0 109.307 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mtmt -68.7 -8.68 44.85 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.562 1.164 . . . . 0.0 109.258 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -129.57 18.08 5.8 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.563 1.164 . . . . 0.0 109.274 -179.963 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.566 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.9 t -58.79 132.16 86.32 Favored Pre-proline 0 C--N 1.326 -0.425 0 O-C-N 124.435 1.085 . . . . 0.0 108.252 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.08 0.77 8.54 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.407 1.74 . . . . 0.0 111.019 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.416 ' HE2' ' N3 ' ' B' ' 517' ' ' ' U' . 0.4 OUTLIER -93.42 -20.68 20.09 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.568 1.168 . . . . 0.0 109.327 179.976 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 22.5 mttt -52.88 107.89 0.96 Allowed Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -75.0 174.18 13.24 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.453 1.765 . . . . 0.0 111.058 179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 25.7 ptt85 -138.07 151.06 47.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.137 . . . . 0.0 110.327 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 141.37 176.27 15.58 Favored Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.453 1.096 . . . . 0.0 110.976 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.88 170.21 72.34 Favored 'Cis proline' 0 C--N 1.36 1.157 0 C-N-CA 121.023 -2.49 . . . . 0.0 111.046 -0.117 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -58.07 149.94 22.24 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 110.278 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 169.66 157.21 11.74 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.474 1.108 . . . . 0.0 110.98 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 117.77 5.03 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.443 1.76 . . . . 0.0 110.972 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 10.4 mmt-85 -72.43 119.8 76.99 Favored Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 0.0 110.278 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 172.31 16.63 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.5 1.789 . . . . 0.0 110.965 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.67 ' O ' HD23 ' A' ' 56' ' ' LEU . 13.8 pt20 -57.35 131.97 51.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.8 m 59.99 117.18 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.471 1.107 . . . . 0.0 110.407 -179.958 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 73.0 m -50.83 163.67 0.18 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 110.02 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 80.68 -74.25 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 0.0 109.326 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 52' ' ' GLN . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.526 1.141 . . . . 0.0 109.267 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.494 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 C1'-O4'-C4' 117.319 8.577 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.592 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 O4'-C4'-C3' 90.359 -10.815 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 C1'-O4'-C4' 116.892 8.102 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 C1'-O4'-C4' 116.229 7.366 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.439 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 O4'-C4'-C3' 91.983 -9.655 . 0.01 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.966 2 C1'-O4'-C4' 117.197 8.441 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.978 1 O4'-C4'-C3' 90.901 -10.428 . 0.0 OUTLIER . 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 -0.338 0 N-CA-C 109.336 -0.616 . . . . 0.0 109.336 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 73.1 p -84.92 85.14 7.5 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.512 1.132 . . . . 0.0 110.392 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 17.8 m -136.03 64.59 0.26 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.313 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 26.9 m -41.57 141.17 0.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.455 1.097 . . . . 0.0 109.267 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 65.73 127.24 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.571 1.169 . . . . 0.0 109.934 179.908 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -163.87 133.97 3.22 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.548 1.155 . . . . 0.0 110.962 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 -103.67 73.09 1.16 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.549 0.793 . . . . 0.0 110.261 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.88 145.01 56.13 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 0.0 109.281 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mp0 -120.37 108.01 13.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 0.0 110.332 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -150.99 129.26 11.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.69 138.2 0.16 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.58 1.175 . . . . 0.0 110.237 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 18.0 pm0 -141.97 148.57 38.81 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 0.0 110.304 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 172.05 116.12 0.39 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.14 . . . . 0.0 111.009 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 164.81 -60.25 0.25 Allowed Glycine 0 CA--C 1.531 1.053 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.5 mt-10 64.63 149.81 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 0.784 . . . . 0.0 110.255 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.63 157.86 0.5 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.486 1.116 . . . . 0.0 110.344 179.925 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 33.2 mtt-85 -52.3 123.6 11.17 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.563 1.164 . . . . 0.0 110.231 -179.954 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -84.02 67.64 9.74 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.559 1.162 . . . . 0.0 110.315 179.95 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 39.25 -150.45 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.98 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 33.3 tt0 -88.18 42.14 1.04 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 0.0 110.287 -179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -94.14 109.89 21.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.09 . . . . 0.0 109.283 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.5 OUTLIER -80.76 154.71 27.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.0 tpt180 -63.68 -11.2 23.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 0.0 110.301 179.953 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -127.66 31.77 5.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.575 1.172 . . . . 0.0 109.273 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.464 ' HG3' ' CB ' ' A' ' 32' ' ' LYS . 2.3 tt0 -114.54 178.11 4.4 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.524 1.14 . . . . 0.0 110.295 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.6 t -109.38 130.22 55.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 0.0 108.369 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.23 36.31 2.03 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 0.0 109.317 -179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 9.2 t80 -130.49 -51.46 1.08 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.543 1.152 . . . . 0.0 110.959 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.545 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.5 p -108.31 -22.83 12.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 108.323 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 91.18 26.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.497 1.123 . . . . 0.0 109.311 -180.0 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.591 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.4 OUTLIER -95.67 136.0 36.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.554 1.159 . . . . 0.0 110.308 179.945 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.464 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -94.36 128.37 40.83 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.109 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.47 -44.07 1.21 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.591 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.9 p-80 -116.31 157.65 24.65 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.441 0.73 . . . . 0.0 109.62 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.7 m95 -92.45 161.14 14.75 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 108.019 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.511 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.77 -34.07 72.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.528 1.143 . . . . 0.0 109.366 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.7 -9.48 44.03 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.483 1.115 . . . . 0.0 109.316 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -129.76 23.59 5.38 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.137 . . . . 0.0 109.223 -179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.503 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.4 t -66.66 131.78 94.08 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.16 . . . . 0.0 108.299 179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.44 8.91 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.553 1.817 . . . . 0.0 110.996 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 31.7 tttp -92.13 -19.97 21.73 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.565 1.166 . . . . 0.0 109.332 179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 15.7 mttt -58.32 110.18 2.38 Favored Pre-proline 0 C--N 1.326 -0.433 0 O-C-N 124.495 1.122 . . . . 0.0 109.301 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -49.68 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.535 1.808 . . . . 0.0 111.063 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -119.49 160.26 22.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.569 1.168 . . . . 0.0 110.322 179.926 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.92 175.92 47.07 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.506 1.129 . . . . 0.0 111.044 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -35.66 2.85 Favored 'Cis proline' 0 C--N 1.36 1.141 0 C-N-CA 120.997 -2.501 . . . . 0.0 111.03 -0.039 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 30.7 ttt180 62.45 95.16 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.509 1.131 . . . . 0.0 110.29 179.932 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -109.63 100.0 1.29 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.56 1.162 . . . . 0.0 111.004 -179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 102.21 1.56 Allowed 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.509 1.794 . . . . 0.0 111.0 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -128.5 95.22 33.4 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.489 1.118 . . . . 0.0 110.32 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 76.24 3.47 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.583 1.833 . . . . 0.0 110.988 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 63.2 159.72 0.08 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.49 1.119 . . . . 0.0 110.329 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 14.4 t -167.46 138.83 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.58 1.175 . . . . 0.0 110.384 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.8 t -173.6 -57.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.537 1.148 . . . . 0.0 110.03 -179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.4 tt 60.6 109.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 0.0 109.31 -179.985 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.474 1.109 . . . . 0.0 109.311 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.455 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.932 3 C1'-O4'-C4' 116.27 7.411 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.455 ' C6 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.015 1 O4'-C4'-C3' 90.121 -10.985 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.91 2 C1'-O4'-C4' 116.675 7.861 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.898 1 O4'-C4'-C3' 90.622 -10.627 . 0.383 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.511 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 2 O4'-C4'-C3' 91.968 -9.666 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.974 2 O4'-C4'-C3' 92.712 -9.135 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 C1'-O4'-C4' 117.232 8.48 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 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 -0.296 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.2 t -167.27 129.06 1.61 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.347 -179.96 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.6 p -139.54 140.19 37.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.525 1.14 . . . . 0.0 109.242 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 3.3 p -146.1 131.05 12.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.428 1.08 . . . . 0.0 109.348 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 179.53 120.72 0.05 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.524 1.14 . . . . 0.0 109.996 -179.943 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -133.21 -150.8 6.44 Favored Glycine 0 CA--C 1.531 1.072 0 O-C-N 124.564 1.165 . . . . 0.0 110.948 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 3.5 pt20 -178.79 158.74 1.01 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 0.77 . . . . 0.0 110.284 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.6 tttm -159.25 65.83 0.4 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.479 1.112 . . . . 0.0 109.225 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.5 tp60 -104.29 128.24 52.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.521 1.138 . . . . 0.0 110.332 179.959 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 32.0 t0 -178.18 102.07 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.508 1.13 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.51 -57.13 4.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.517 1.136 . . . . 0.0 110.307 179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 44.4 75.24 0.11 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.44 1.088 . . . . 0.0 110.266 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -100.1 -149.03 23.35 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.544 1.153 . . . . 0.0 111.047 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -83.46 151.14 27.79 Favored Glycine 0 CA--C 1.53 0.984 0 N-CA-C 110.96 -0.856 . . . . 0.0 110.96 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.1 tt0 -95.44 134.61 38.07 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 0.746 . . . . 0.0 110.337 179.931 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.0 mtm180 48.18 86.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.244 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -167.43 103.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 110.307 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.61 ' HG2' HD12 ' A' ' 21' ' ' LEU . 25.7 mtp180 -145.35 76.96 1.5 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 110.263 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.447 ' O ' ' NZ ' ' A' ' 30' ' ' LYS . 19.0 t -39.71 97.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 109.97 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.446 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 38.35 55.85 1.78 Allowed 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.448 1.092 . . . . 0.0 110.317 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.682 HD11 ' C2 ' ' B' ' 521' ' ' ' G' . 1.6 tm? -128.5 100.29 5.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.296 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.7 OUTLIER -69.31 161.34 29.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 0.0 109.307 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.427 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 4.1 tpt180 -65.44 -9.44 25.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.563 1.164 . . . . 0.0 110.332 -180.0 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -125.87 29.52 5.89 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.429 1.08 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -114.92 -178.87 3.47 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.557 1.16 . . . . 0.0 110.278 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -113.86 135.1 54.34 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.497 1.123 . . . . 0.0 108.25 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.528 ' HB2' ' HG ' ' A' ' 21' ' ' LEU . . . -104.62 37.51 2.11 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.147 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -133.73 -55.0 0.88 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.486 1.116 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.3 p -100.65 -29.63 12.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.65 28.11 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 0.0 109.303 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.452 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.4 tm-20 -94.3 172.68 8.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.579 1.174 . . . . 0.0 110.298 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 15.2 pttp -128.75 129.08 45.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.34 -35.27 2.62 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.497 1.123 . . . . 0.0 111.025 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.54 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 19.4 p-80 -121.43 160.78 23.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.555 0.797 . . . . 0.0 109.608 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m0 -97.35 161.08 13.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 107.944 -179.93 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.545 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.6 -36.96 74.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.261 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -64.64 -12.48 46.4 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.454 1.096 . . . . 0.0 109.296 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -130.42 30.48 4.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 0.0 109.281 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.54 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.9 t -69.82 128.47 91.86 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 0.0 108.29 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.437 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 0.52 8.78 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.505 1.792 . . . . 0.0 111.003 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -110.37 12.32 23.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.469 1.106 . . . . 0.0 109.306 -179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.515 ' CE ' ' CE1' ' A' ' 28' ' ' TYR . 5.6 mmtp -82.14 153.46 69.22 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 0.0 109.288 -179.947 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 -52.99 0.1 Allowed 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.539 1.81 . . . . 0.0 111.011 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 65.73 142.25 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.504 1.128 . . . . 0.0 110.325 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 79.12 -178.98 53.29 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.446 1.091 . . . . 0.0 111.017 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -42.96 0.74 Allowed 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 121.041 -2.483 . . . . 0.0 111.034 -0.008 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.1 ptt180 -160.19 162.19 33.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.578 1.174 . . . . 0.0 110.284 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 92.49 97.31 1.39 Allowed Glycine 0 CA--C 1.531 1.06 0 O-C-N 124.504 1.128 . . . . 0.0 111.001 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.88 96.91 1.03 Allowed 'Trans proline' 0 C--N 1.359 1.113 0 O-C-N 124.541 1.811 . . . . 0.0 111.029 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 15.7 ttt85 41.27 89.41 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.567 1.167 . . . . 0.0 110.346 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 58.16 4.81 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.543 1.812 . . . . 0.0 110.996 -179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 54.56 170.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.154 . . . . 0.0 110.273 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 33.2 m -106.88 145.89 31.64 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.539 1.149 . . . . 0.0 110.41 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -81.52 -60.95 2.08 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.467 1.105 . . . . 0.0 109.957 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 64.21 92.8 0.06 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 109.319 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 0.0 109.301 -179.99 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.028 2 C1'-O4'-C4' 117.081 8.312 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.934 1 O4'-C4'-C3' 90.14 -10.971 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.012 2 C1'-O4'-C4' 117.179 8.422 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 O4'-C4'-C3' 90.742 -10.542 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.682 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.932 1 O4'-C4'-C3' 90.062 -11.027 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.004 1 C1'-O4'-C4' 115.593 6.659 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 C1'-O4'-C4' 116.966 8.185 . 0.0 OUTLIER . 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 -0.332 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.6 t -61.85 142.47 57.34 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 0.0 110.392 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 29.8 m -141.67 139.79 31.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.536 1.148 . . . . 0.0 109.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -173.99 147.51 0.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.443 1.089 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.3 t -162.3 158.09 23.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.529 1.143 . . . . 0.0 110.025 179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -145.02 141.55 10.03 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.52 1.138 . . . . 0.0 110.903 179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -83.78 139.44 32.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.388 0.699 . . . . 0.0 110.352 179.945 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -101.55 157.7 16.62 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 1.15 . . . . 0.0 109.278 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.4 pm0 -88.76 145.07 25.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.525 1.14 . . . . 0.0 110.276 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -97.12 121.59 39.18 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.575 1.172 . . . . 0.0 109.301 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -83.98 131.52 34.83 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.558 1.162 . . . . 0.0 110.269 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 pt20 -95.57 166.89 11.63 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.474 1.108 . . . . 0.0 110.286 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -65.97 -81.23 0.15 Allowed Glycine 0 CA--C 1.529 0.93 0 O-C-N 124.45 1.094 . . . . 0.0 110.95 -180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 139.05 -75.26 0.37 Allowed Glycine 0 CA--C 1.53 1.0 0 N-CA-C 111.055 -0.818 . . . . 0.0 111.055 -179.927 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mt-10 -119.93 -59.14 1.83 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.577 0.81 . . . . 0.0 110.339 179.904 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.2 ptt180 -101.89 125.39 48.55 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.55 1.156 . . . . 0.0 110.294 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.48 142.72 46.34 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.446 1.091 . . . . 0.0 110.273 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.447 ' O ' ' N ' ' A' ' 20' ' ' GLN . 7.3 mtm180 -70.09 91.3 0.69 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 0.0 110.262 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.4 ' O ' ' C ' ' A' ' 20' ' ' GLN . 15.0 m -43.96 95.64 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 109.976 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.447 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.1 OUTLIER 38.52 48.0 1.18 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.566 1.167 . . . . 0.0 110.297 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.559 HD13 ' O ' ' A' ' 21' ' ' LEU . 2.2 tm? -125.55 102.56 7.43 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.353 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.468 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.5 t0 -80.44 164.57 22.95 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.508 1.13 . . . . 0.0 109.325 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.1 mmm180 -67.49 -7.51 26.19 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.12 . . . . 0.0 110.313 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -132.32 23.03 4.42 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.514 1.134 . . . . 0.0 109.351 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.492 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -113.53 125.0 53.72 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.48 1.112 . . . . 0.0 110.296 -179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -56.57 129.46 40.99 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 108.295 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.88 35.62 1.99 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.508 1.13 . . . . 0.0 109.292 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.462 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 13.0 t80 -129.86 -52.07 1.14 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 111.036 179.93 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.551 ' HA ' ' C4 ' ' B' ' 518' ' ' ' U' . 29.7 p -108.22 -23.63 11.86 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.463 1.102 . . . . 0.0 108.298 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.547 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 90.96 27.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.474 1.109 . . . . 0.0 109.307 179.971 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.505 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 46.0 mt-10 -99.82 121.02 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.566 1.166 . . . . 0.0 110.335 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -79.0 136.29 37.16 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 0.0 109.353 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.61 -43.4 1.32 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.503 1.127 . . . . 0.0 111.049 -179.935 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.469 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.4 p-80 -119.18 155.86 30.88 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 0.723 . . . . 0.0 109.573 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.4 m95 -90.39 162.03 15.3 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 108.031 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.505 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.75 -35.01 73.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.104 . . . . 0.0 109.259 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.63 -9.85 46.87 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.531 1.144 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 5.8 t0 -128.54 23.47 5.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.469 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.5 t -68.35 127.9 93.19 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.487 1.117 . . . . 0.0 108.339 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 -14.71 20.97 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.465 1.771 . . . . 0.0 110.94 -179.964 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -77.09 -12.36 59.93 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.472 1.107 . . . . 0.0 109.32 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 66.8 mttt -69.04 113.29 15.41 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.278 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 66.83 5.95 Favored 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.518 1.799 . . . . 0.0 111.008 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -149.36 127.26 11.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.094 . . . . 0.0 110.26 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 164.41 179.8 38.76 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.439 1.087 . . . . 0.0 111.017 179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -49.59 0.22 Allowed 'Cis proline' 0 C--N 1.361 1.197 0 C-N-CA 121.039 -2.484 . . . . 0.0 110.979 -0.016 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 175.59 155.23 0.18 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.502 1.126 . . . . 0.0 110.291 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 122.15 152.9 8.75 Favored Glycine 0 CA--C 1.531 1.076 0 O-C-N 124.482 1.114 . . . . 0.0 110.959 179.924 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.94 113.17 3.73 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.486 1.782 . . . . 0.0 110.983 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 27.0 mtm180 -146.26 95.23 4.74 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.273 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 73.15 4.43 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.447 1.762 . . . . 0.0 111.027 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 60.19 92.66 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.534 1.146 . . . . 0.0 110.352 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 12.2 t -101.57 161.05 13.93 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 -179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 8.5 t -148.56 150.43 33.32 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.503 1.127 . . . . 0.0 109.963 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.6 mp 67.19 105.91 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.9 mm? . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.566 1.166 . . . . 0.0 109.342 179.945 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.415 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.866 2 O4'-C4'-C3' 91.603 -9.926 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.551 ' C4 ' ' HA ' ' A' ' 29' ' ' CYS . . . . . . . . 0 C3'--C2' 1.503 -1.999 1 O4'-C4'-C3' 90.935 -10.403 . 0.082 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 C1'-O4'-C4' 117.068 8.298 . 0.0 OUTLIER '7D dist 1a' 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.988 1 C1'-O4'-C4' 115.433 6.481 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.505 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.843 2 O4'-C4'-C3' 91.718 -9.844 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.093 8.326 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.834 3 O4'-C4'-C3' 94.241 -8.042 . 0.463 3a . 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 1.453 -0.325 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 22.2 p -133.27 -53.95 0.9 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.426 1.079 . . . . 0.0 110.317 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 96.1 t 62.45 133.47 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 109.329 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.9 p -142.75 145.66 22.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.507 1.13 . . . . 0.0 109.292 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.2 p -166.81 125.91 1.45 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.989 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -171.33 162.55 35.23 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.553 1.158 . . . . 0.0 110.929 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -171.4 111.2 0.32 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 0.761 . . . . 0.0 110.31 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.8 108.9 10.52 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.312 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -132.94 167.36 20.4 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.325 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.3 p-10 -170.81 96.8 0.22 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.494 1.121 . . . . 0.0 109.295 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -108.82 101.25 10.38 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 110.257 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . 0.438 ' HG3' ' CZ ' ' A' ' 16' ' ' ARG . 13.2 mm-40 -127.11 126.1 42.37 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 0.0 110.291 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -49.16 -62.8 4.4 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.572 1.17 . . . . 0.0 111.01 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 177.88 -73.72 0.07 OUTLIER Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.936 -0.866 . . . . 0.0 110.936 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -48.36 -64.0 0.92 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.549 0.794 . . . . 0.0 110.296 -179.926 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.438 ' CZ ' ' HG3' ' A' ' 12' ' ' GLN . 6.6 ttm-85 63.42 84.56 0.14 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 110.289 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.428 ' HG2' ' C2 ' ' B' ' 520' ' ' ' U' . 2.9 mtt180 -179.82 -50.44 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 0.0 110.292 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.707 ' HB3' HD12 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -139.76 28.19 2.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.3 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.408 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.7 OUTLIER -38.86 -69.07 0.13 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.479 1.112 . . . . 0.0 109.987 179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 41.4 mt-30 -107.09 45.0 1.01 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.544 1.153 . . . . 0.0 110.254 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.707 HD12 ' HB3' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -82.82 113.08 20.21 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 0.0 109.304 179.972 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.5 t0 -89.72 152.2 21.45 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.532 1.145 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.0 mmt180 -65.94 -8.97 25.63 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.481 1.113 . . . . 0.0 110.265 -179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 22.8 m-20 -125.95 28.56 6.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.435 1.084 . . . . 0.0 109.333 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 31.0 mt-30 -107.73 -175.46 2.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 110.267 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 39.6 t -118.23 138.09 52.57 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.448 1.092 . . . . 0.0 108.333 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.79 39.68 1.8 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.564 1.165 . . . . 0.0 109.287 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.562 ' CE2' ' HE2' ' A' ' 41' ' ' LYS . 1.5 t80 -136.35 -52.13 0.71 Allowed 'General case' 0 C--N 1.324 -0.534 0 O-C-N 124.462 1.101 . . . . 0.0 111.036 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.8 p -110.0 -22.07 12.0 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.557 1.161 . . . . 0.0 108.266 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 90.9 24.84 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.519 1.137 . . . . 0.0 109.274 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.459 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 31.0 tp10 -82.01 156.26 24.74 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.488 1.118 . . . . 0.0 110.271 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -115.81 116.14 27.5 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.449 1.093 . . . . 0.0 109.264 179.985 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.59 -40.84 1.45 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.513 1.133 . . . . 0.0 111.037 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.459 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.5 p-80 -114.37 159.65 20.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.58 0.812 . . . . 0.0 109.567 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -96.43 163.9 12.86 Favored 'General case' 0 C--N 1.326 -0.425 0 N-CA-C 108.029 -1.1 . . . . 0.0 108.029 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.446 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.44 -40.02 81.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.549 1.155 . . . . 0.0 109.361 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.4 mptp? -67.9 -10.03 49.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.552 1.157 . . . . 0.0 109.293 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -124.73 20.45 8.51 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 36.6 t -72.86 126.51 90.55 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.485 1.116 . . . . 0.0 108.297 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 0.26 9.13 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.423 1.749 . . . . 0.0 110.969 -179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.562 ' HE2' ' CE2' ' A' ' 28' ' ' TYR . 6.7 ttpt -85.16 -19.73 31.32 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.532 1.145 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.548 ' HG3' ' CE2' ' A' ' 28' ' ' TYR . 26.8 mttt -66.95 112.84 10.82 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.123 . . . . 0.0 109.271 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 58.97 5.06 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.473 1.775 . . . . 0.0 110.962 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 12.4 ptm180 -88.35 158.41 18.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.485 1.116 . . . . 0.0 110.305 179.928 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -87.47 -178.93 48.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.522 1.139 . . . . 0.0 111.025 179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -48.53 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.169 0 C-N-CA 120.985 -2.506 . . . . 0.0 111.041 0.025 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -39.38 141.68 0.34 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.531 1.145 . . . . 0.0 110.334 179.898 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 133.11 -121.38 2.85 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.476 1.11 . . . . 0.0 111.006 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 89.6 1.15 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.439 1.757 . . . . 0.0 110.971 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 1.8 ptt180 -152.16 65.82 6.3 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 110.3 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 89.17 1.18 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.505 1.792 . . . . 0.0 110.938 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -158.35 147.14 18.96 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.542 1.151 . . . . 0.0 110.33 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.0 t -71.19 143.5 50.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.524 1.14 . . . . 0.0 110.359 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 42.5 t -169.71 78.36 0.1 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.48 1.113 . . . . 0.0 110.029 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.7 tp -170.89 76.85 0.07 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.51 1.131 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 tp . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.46 1.1 . . . . 0.0 109.317 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.572 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.009 3 C1'-O4'-C4' 117.012 8.236 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.572 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.913 1 O4'-C4'-C3' 90.403 -10.784 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.84 2 C1'-O4'-C4' 117.018 8.242 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.428 ' C2 ' ' HG2' ' A' ' 17' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.966 1 O4'-C4'-C3' 90.153 -10.962 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.446 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.145 -10.253 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.937 3 C1'-O4'-C4' 115.904 7.005 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.97 2 O4'-C4'-C3' 91.888 -9.723 . 0.0 OUTLIER gamma 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 -0.339 0 N-CA-C 109.32 -0.622 . . . . 0.0 109.32 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 34.3 p -119.19 148.98 42.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.417 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.6 p -172.49 122.31 0.05 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.528 1.142 . . . . 0.0 109.317 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.508 ' O ' HG23 ' A' ' 4' ' ' VAL . 14.7 m -107.29 113.64 44.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 0.0 109.271 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -126.76 138.11 53.33 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.507 1.13 . . . . 0.0 110.037 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 172.67 100.76 0.14 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.476 1.11 . . . . 0.0 110.944 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -147.33 167.86 23.23 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.444 0.732 . . . . 0.0 110.245 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -131.74 -64.0 0.8 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.465 1.103 . . . . 0.0 109.292 -179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.8 mp0 63.4 80.99 0.22 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 1.161 . . . . 0.0 110.315 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.6 m-20 -56.28 116.03 2.81 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.11 . . . . 0.0 109.297 -179.922 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 27.2 ttm180 -65.61 105.2 1.16 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.527 1.142 . . . . 0.0 110.273 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER 60.67 160.04 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.549 1.155 . . . . 0.0 110.273 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -155.57 79.11 0.19 Allowed Glycine 0 CA--C 1.529 0.927 0 O-C-N 124.558 1.161 . . . . 0.0 111.033 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 166.85 -121.0 0.95 Allowed Glycine 0 CA--C 1.529 0.933 0 N-CA-C 111.069 -0.812 . . . . 0.0 111.069 -179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.3 tt0 -169.0 141.29 2.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.285 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.411 ' CG ' ' O2 ' ' B' ' 520' ' ' ' U' . 0.0 OUTLIER -121.37 135.99 55.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.561 1.163 . . . . 0.0 110.275 179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -171.4 -68.45 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.312 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 3.9 mtt85 -136.72 -45.39 0.59 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.454 1.096 . . . . 0.0 110.31 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.459 ' O ' ' CB ' ' A' ' 20' ' ' GLN . 0.6 OUTLIER 56.5 50.65 12.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 0.0 109.987 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 19' ' ' SER . 0.8 OUTLIER 82.97 -1.08 1.23 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.259 179.982 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.912 HD11 ' C2 ' ' B' ' 521' ' ' ' G' . 1.1 tm? -68.12 85.81 0.25 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 0.0 109.322 179.937 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.452 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 13.9 t0 -53.78 158.26 2.04 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 109.267 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -67.38 -7.35 24.28 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.499 1.125 . . . . 0.0 110.247 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 7.3 m-20 -125.13 25.82 7.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 109.326 -179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.4 ' OE1' ' O ' ' A' ' 20' ' ' GLN . 23.0 mt-30 -111.03 174.82 5.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.921 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 38.3 t -111.03 134.93 52.25 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 0.0 108.25 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.487 ' HB3' " O2'" ' B' ' 519' ' ' ' U' . . . -102.94 38.23 1.79 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.556 1.16 . . . . 0.0 109.286 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.58 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.1 t80 -134.24 -53.61 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.512 1.133 . . . . 0.0 111.02 179.934 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.538 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.9 p -109.46 -21.13 12.63 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.414 1.071 . . . . 0.0 108.264 -179.975 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.538 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.27 23.95 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.947 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.448 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.9 tm-20 -80.49 155.42 27.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.458 1.099 . . . . 0.0 110.352 179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.44 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 6.5 tttt -114.21 115.87 28.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 0.0 109.266 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.17 -47.87 0.91 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.556 1.16 . . . . 0.0 110.997 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.448 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 4.7 p-80 -106.54 165.11 11.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 0.753 . . . . 0.0 109.556 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m0 -101.77 165.41 11.22 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.576 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -55.85 -48.79 74.87 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.421 ' HD2' ' N ' ' A' ' 38' ' ' ASP . 0.0 OUTLIER -63.46 -13.54 41.5 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.558 1.161 . . . . 0.0 109.275 179.968 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.421 ' N ' ' HD2' ' A' ' 37' ' ' LYS . 3.3 t0 -117.19 15.61 14.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 0.0 109.297 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.418 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -69.29 122.95 87.2 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.267 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.93 0.11 9.27 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.491 1.785 . . . . 0.0 111.047 179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.495 ' CD ' ' O4 ' ' B' ' 518' ' ' ' U' . 1.3 tttp -85.75 -18.98 31.5 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 1.131 . . . . 0.0 109.326 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 33.1 mttt -64.31 112.2 7.16 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.489 1.118 . . . . 0.0 109.301 -179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -60.54 0.04 OUTLIER 'Trans proline' 0 C--N 1.361 1.212 0 O-C-N 124.536 1.809 . . . . 0.0 111.022 -179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -169.05 140.52 2.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.244 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -130.82 175.94 19.19 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.493 1.121 . . . . 0.0 111.012 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -74.99 -35.96 2.75 Favored 'Cis proline' 0 C--N 1.359 1.102 0 C-N-CA 121.088 -2.463 . . . . 0.0 110.94 0.03 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -147.32 91.21 1.95 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 0.0 110.285 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -60.92 157.21 31.43 Favored Glycine 0 CA--C 1.531 1.063 0 O-C-N 124.513 1.133 . . . . 0.0 110.938 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 166.14 29.82 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.559 1.821 . . . . 0.0 110.999 179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -169.67 94.51 0.51 Allowed Pre-proline 0 C--N 1.326 -0.446 0 O-C-N 124.547 1.154 . . . . 0.0 110.273 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 139.7 24.43 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.506 1.793 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -167.5 122.53 1.03 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.441 1.088 . . . . 0.0 110.314 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 70.7 p -127.32 151.87 48.19 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.48 1.113 . . . . 0.0 110.406 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -151.14 156.82 41.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.481 1.113 . . . . 0.0 109.964 -179.924 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.8 tt -88.31 159.51 18.05 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.538 1.149 . . . . 0.0 109.243 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.457 1.098 . . . . 0.0 109.28 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 C1'-O4'-C4' 116.485 7.65 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.58 ' C6 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.026 2 O4'-C4'-C3' 91.293 -10.148 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.501 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.96 3 C1'-O4'-C4' 116.832 8.035 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.411 ' O2 ' ' CG ' ' A' ' 16' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 O4'-C4'-C3' 92.218 -9.487 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.912 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.868 2 O4'-C4'-C3' 91.335 -10.118 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.033 2 O4'-C4'-C3' 91.554 -9.962 . 0.031 3a . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 O4'-C4'-C3' 91.5 -10.0 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.357 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.9 t -120.71 140.18 52.01 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 0.0 110.398 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.458 ' O ' HG13 ' A' ' 3' ' ' VAL . 7.9 p -136.11 117.0 18.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 109.302 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.426 HG23 ' O ' ' A' ' 4' ' ' VAL . 34.9 m -135.76 115.87 17.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 0.0 109.379 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 60.2 p -137.15 163.71 30.2 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.524 1.14 . . . . 0.0 110.052 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -102.09 -151.9 24.3 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.565 1.166 . . . . 0.0 110.989 -179.936 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 16.6 pt20 -161.79 162.46 29.53 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.545 0.791 . . . . 0.0 110.35 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mptt 60.26 82.03 0.17 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.528 1.142 . . . . 0.0 109.334 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.62 75.45 1.6 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.306 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -129.55 157.31 42.41 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.552 1.157 . . . . 0.0 109.28 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.8 ttt180 -177.68 86.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.458 1.099 . . . . 0.0 110.263 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.09 144.17 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.59 1.181 . . . . 0.0 110.318 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.401 ' O ' ' C ' ' A' ' 14' ' ' GLY . . . -61.31 116.18 8.97 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.444 1.09 . . . . 0.0 110.996 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . 0.401 ' C ' ' O ' ' A' ' 13' ' ' GLY . . . -37.86 145.42 0.15 Allowed Glycine 0 CA--C 1.53 0.976 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -58.72 125.35 23.1 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 0.76 . . . . 0.0 110.328 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -91.66 -56.48 3.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.483 1.114 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -38.9 133.27 1.14 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.529 1.143 . . . . 0.0 110.288 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.403 ' O ' ' C ' ' A' ' 19' ' ' SER . 2.3 ptt180 179.81 58.7 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.438 1.086 . . . . 0.0 110.341 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.403 ' C ' ' O ' ' A' ' 18' ' ' ARG . 53.8 p 38.99 -150.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.521 1.138 . . . . 0.0 110.011 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -91.77 36.49 0.96 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.14 . . . . 0.0 110.291 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.628 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -64.88 104.65 0.88 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.095 . . . . 0.0 109.299 179.93 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.433 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 1.2 t0 -71.27 151.29 44.38 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.412 1.07 . . . . 0.0 109.298 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.34 -10.59 25.36 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.548 1.155 . . . . 0.0 110.331 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 32.1 p-10 -133.02 30.18 4.0 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.421 1.076 . . . . 0.0 109.32 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.406 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 25.1 tt0 -119.44 125.09 48.11 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.452 1.095 . . . . 0.0 110.263 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.1 t -59.67 132.25 53.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 0.0 108.254 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.628 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -100.68 35.1 2.24 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.582 1.176 . . . . 0.0 109.335 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.568 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 8.5 t80 -131.02 -59.31 0.99 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.436 1.085 . . . . 0.0 111.081 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.601 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.9 p -96.66 -29.69 13.67 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.142 . . . . 0.0 108.348 179.922 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.601 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 96.24 28.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.463 1.102 . . . . 0.0 109.281 -179.972 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.474 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 2.6 tt0 -103.07 132.75 49.1 Favored 'General case' 0 C--N 1.324 -0.536 0 O-C-N 124.472 1.108 . . . . 0.0 110.337 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.35 134.15 34.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.41 1.069 . . . . 0.0 109.355 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.15 -39.54 1.74 Allowed Glycine 0 CA--C 1.531 1.071 0 O-C-N 124.551 1.157 . . . . 0.0 110.97 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.497 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.2 p-80 -122.35 160.04 26.21 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.488 0.757 . . . . 0.0 109.534 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -95.1 161.16 14.24 Favored 'General case' 0 C--N 1.327 -0.411 0 N-CA-C 107.978 -1.119 . . . . 0.0 107.978 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.532 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.05 -35.43 73.32 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 -179.923 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -65.17 -12.07 47.22 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 109.281 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -129.39 29.03 5.15 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.493 1.121 . . . . 0.0 109.275 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.497 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.1 t -71.01 131.73 87.07 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.491 1.12 . . . . 0.0 108.298 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 0.58 8.72 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.547 1.814 . . . . 0.0 111.018 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 29.8 tttp -95.36 -18.55 20.67 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.473 1.108 . . . . 0.0 109.335 179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.2 mmtm -62.37 111.63 5.01 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 0.0 109.249 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 139.38 24.17 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.458 1.768 . . . . 0.0 111.025 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -117.75 55.16 0.88 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.308 -179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 105.39 176.44 24.2 Favored Glycine 0 CA--C 1.53 1.029 0 O-C-N 124.52 1.138 . . . . 0.0 110.968 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.08 152.52 98.18 Favored 'Cis proline' 0 C--N 1.361 1.19 0 C-N-CA 120.957 -2.518 . . . . 0.0 111.007 0.083 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.9 mtm180 -43.21 145.56 0.53 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 0.0 110.358 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 132.81 90.23 0.44 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 104.6 1.93 Allowed 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.443 1.759 . . . . 0.0 110.996 179.933 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 5.4 mtp180 -131.62 91.24 34.6 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 110.393 179.914 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -44.99 0.31 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 0.0 110.976 -179.943 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.47 158.69 0.09 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.2 p -92.44 113.04 25.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.47 1.106 . . . . 0.0 110.419 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.4 m -115.59 130.56 56.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.455 1.097 . . . . 0.0 109.967 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.7 mp -139.22 -64.39 0.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.126 . . . . 0.0 109.265 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.462 1.101 . . . . 0.0 109.314 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.442 " H2'" ' C6 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.023 2 O4'-C4'-C3' 91.261 -10.17 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.568 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 O4'-C4'-C3' 90.59 -10.65 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.9 2 C1'-O4'-C4' 116.85 8.055 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.897 3 O4'-C4'-C3' 91.675 -9.875 . 0.095 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.532 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 C1'-O4'-C4' 115.287 6.319 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 O4'-C4'-C3' 94.12 -8.129 . 0.0 OUTLIER '7D dist 3a' 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 O4'-C4'-C3' 91.901 -9.714 . 0.01 3a . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 16.6 m -145.76 152.58 39.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.467 1.104 . . . . 0.0 110.407 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 36.0 m -132.21 129.38 59.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 109.342 179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 9.1 p -161.04 147.87 5.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.592 1.183 . . . . 0.0 109.283 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -124.13 160.94 26.68 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.112 . . . . 0.0 110.049 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -133.72 112.83 1.12 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.531 1.144 . . . . 0.0 111.006 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.5 tt0 -175.03 166.79 3.54 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.45 0.735 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -162.98 89.39 0.64 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 0.0 109.28 -179.936 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -112.7 162.49 15.66 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.525 1.141 . . . . 0.0 110.316 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.4 t70 -71.87 160.6 32.29 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 0.0 109.321 179.94 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -168.02 84.78 0.2 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.565 1.165 . . . . 0.0 110.246 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.5 mm-40 -136.44 99.67 4.15 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 110.308 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 158.98 -126.38 1.66 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.467 1.104 . . . . 0.0 111.026 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 95.58 69.58 1.04 Allowed Glycine 0 CA--C 1.531 1.051 0 N-CA-C 110.955 -0.858 . . . . 0.0 110.955 179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.421 ' HG3' ' N ' ' A' ' 16' ' ' ARG . 3.4 tp10 -172.53 148.23 1.96 Allowed 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.537 0.787 . . . . 0.0 110.297 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.421 ' N ' ' HG3' ' A' ' 15' ' ' GLU . 0.0 OUTLIER -174.75 -61.7 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.582 1.176 . . . . 0.0 110.311 179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -171.09 129.82 0.75 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.433 1.083 . . . . 0.0 110.373 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' CB ' ' O4 ' ' B' ' 520' ' ' ' U' . 3.8 ptt180 -150.43 20.38 0.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.451 1.095 . . . . 0.0 110.301 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.41 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -38.04 -63.81 0.45 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.45 1.093 . . . . 0.0 109.943 -179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 12.5 mm-40 -115.35 47.4 1.32 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.519 1.137 . . . . 0.0 110.251 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.984 HD12 ' O4 ' ' B' ' 520' ' ' ' U' . 0.9 OUTLIER -101.28 89.53 3.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.238 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.459 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 2.9 t0 -80.92 166.52 20.8 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.445 1.09 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.45 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 8.1 tpt180 -65.0 -10.5 30.07 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -132.43 28.52 4.34 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.534 1.146 . . . . 0.0 109.341 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.443 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 3.4 tt0 -120.52 129.1 53.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.319 -179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 40.1 t -59.56 129.11 40.36 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 0.0 108.242 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.514 ' HB2' ' CD2' ' A' ' 21' ' ' LEU . . . -99.54 36.25 1.81 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.515 1.135 . . . . 0.0 109.336 179.96 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.587 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 9.3 t80 -130.82 -52.24 1.06 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.468 1.105 . . . . 0.0 111.019 179.919 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.553 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -108.01 -23.52 11.97 Favored 'General case' 0 C--N 1.323 -0.544 0 O-C-N 124.601 1.188 . . . . 0.0 108.279 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.553 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 91.56 26.58 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.345 -179.954 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.541 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -93.93 118.79 31.96 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.236 -179.944 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.417 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.1 tttt -78.03 124.58 28.2 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.509 1.13 . . . . 0.0 109.284 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.55 -54.0 0.72 Allowed Glycine 0 CA--C 1.529 0.915 0 O-C-N 124.511 1.132 . . . . 0.0 111.061 -179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.435 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 8.6 p-80 -106.69 158.22 17.12 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.427 0.721 . . . . 0.0 109.603 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.544 ' CH2' " H2'" ' B' ' 521' ' ' ' G' . 2.8 m0 -92.92 160.43 14.91 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.988 -1.116 . . . . 0.0 107.988 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.459 ' CB ' ' O6 ' ' B' ' 521' ' ' ' G' . . . -59.64 -34.9 73.39 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.337 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.35 -10.17 40.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.462 1.101 . . . . 0.0 109.32 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -130.36 28.57 4.95 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.482 1.114 . . . . 0.0 109.29 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 35.7 t -75.14 131.56 78.26 Favored Pre-proline 0 C--N 1.326 -0.455 0 O-C-N 124.432 1.083 . . . . 0.0 108.311 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 0.4 8.96 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.535 1.808 . . . . 0.0 110.991 -179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -90.43 -20.85 22.3 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.8 mttt -50.73 106.77 0.69 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.227 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 105.18 2.03 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.508 1.794 . . . . 0.0 111.0 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -47.0 137.96 6.98 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.567 1.167 . . . . 0.0 110.365 -179.996 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -59.25 175.85 3.0 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.506 1.129 . . . . 0.0 111.013 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 136.03 43.25 Favored 'Cis proline' 0 C--N 1.359 1.107 0 C-N-CA 121.022 -2.491 . . . . 0.0 110.996 0.059 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -153.63 146.87 24.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.283 -179.925 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -160.33 158.31 29.71 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.526 1.142 . . . . 0.0 110.959 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 149.24 36.36 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.451 1.764 . . . . 0.0 110.997 179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 42.9 mtm180 -132.82 148.98 71.64 Favored Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.476 1.11 . . . . 0.0 110.239 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -53.15 0.1 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.436 1.756 . . . . 0.0 111.056 179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 31.9 tp60 65.03 85.46 0.14 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 0.0 110.332 179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.2 t -149.8 126.41 10.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.508 1.13 . . . . 0.0 110.436 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -70.55 86.34 0.64 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.974 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 12.0 tp -125.37 76.64 1.57 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 0.0 109.325 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.2 tt . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 0.0 109.338 -179.982 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.602 ' C2 ' " O5'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.032 0 C3'-C2'-O2' 102.731 -3.645 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.587 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.946 3 O4'-C4'-C3' 93.533 -8.548 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.06 2 C1'-O4'-C4' 116.993 8.214 . 0.016 1L . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.984 ' O4 ' HD12 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.966 1 O4'-C4'-C3' 90.158 -10.959 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.544 " H2'" ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.502 -2.069 2 C1'-O4'-C4' 115.516 6.573 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 O4'-C4'-C3' 91.768 -9.808 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.966 2 O4'-C4'-C3' 91.252 -10.177 . 0.01 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.7 t -169.0 153.57 5.69 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.49 1.119 . . . . 0.0 110.452 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.9 p -138.19 137.75 43.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.431 1.082 . . . . 0.0 109.274 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.8 p -171.27 146.04 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.568 1.167 . . . . 0.0 109.241 -179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 178.7 148.62 0.2 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 173.5 154.15 10.32 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.483 1.115 . . . . 0.0 111.037 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.7 tt0 -152.45 120.34 6.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.505 0.768 . . . . 0.0 110.319 -179.962 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.7 mttt -118.69 161.14 20.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 109.314 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 10.1 mt-30 -159.27 151.57 21.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 0.0 110.277 -179.96 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.2 p30 -177.47 119.51 0.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.125 . . . . 0.0 109.313 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -92.2 153.93 18.98 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -79.47 88.6 5.04 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.446 1.091 . . . . 0.0 110.323 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -48.5 167.9 0.15 Allowed Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.517 1.136 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -93.11 178.85 39.12 Favored Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 -179.909 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -67.65 -68.59 0.37 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.454 0.738 . . . . 0.0 110.307 179.953 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 179.79 163.5 1.03 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.533 1.146 . . . . 0.0 110.29 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 9.2 mmt85 61.31 154.66 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 0.0 110.34 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.08 55.93 0.65 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.495 1.122 . . . . 0.0 110.333 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER 39.3 -150.49 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 0.0 109.968 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 4.7 mm-40 -90.7 32.76 0.95 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 110.349 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.506 ' CD2' ' C ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -48.43 97.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 0.0 109.379 179.947 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.475 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 1.2 t0 -69.02 160.52 30.8 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.426 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 0.6 OUTLIER -66.99 -8.13 27.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.455 1.097 . . . . 0.0 110.357 179.984 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 28.3 t70 -131.76 24.47 4.68 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.475 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -105.4 116.23 31.6 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 110.351 179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.1 t -51.88 131.4 30.94 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.487 1.117 . . . . 0.0 108.313 -179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.68 36.59 2.02 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.513 1.133 . . . . 0.0 109.3 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' O ' ' C4 ' ' B' ' 518' ' ' ' U' . 4.4 t80 -133.45 -55.05 0.9 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.557 1.16 . . . . 0.0 110.963 -179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.537 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 32.1 p -106.01 -7.65 17.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 0.0 108.248 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.463 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 74.82 24.52 1.59 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.477 1.111 . . . . 0.0 109.324 -179.997 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.603 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.0 tt0 -91.56 124.97 36.13 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.496 1.123 . . . . 0.0 110.369 179.927 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.86 119.77 31.34 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.324 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 143.09 -23.77 2.25 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.558 1.161 . . . . 0.0 110.965 -179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.603 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 18.7 p-80 -137.85 158.25 44.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.601 0.824 . . . . 0.0 109.625 -179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.589 ' CH2' ' C5 ' ' B' ' 522' ' ' ' C' . 2.8 m0 -88.63 157.22 18.64 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.128 . . . . 0.0 107.969 -179.978 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.546 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.27 -33.62 69.6 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.57 1.169 . . . . 0.0 109.284 -179.954 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 15.9 mtmt -66.73 -19.51 65.77 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.476 1.11 . . . . 0.0 109.319 179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -116.47 20.66 14.02 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.456 1.097 . . . . 0.0 109.329 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.484 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -64.33 128.93 93.81 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.127 . . . . 0.0 108.336 -179.959 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 0.37 8.99 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.48 1.779 . . . . 0.0 110.969 -179.934 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 5.1 tttm -97.26 -19.11 18.8 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 -179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.1 mttt -57.69 109.91 2.12 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.441 1.088 . . . . 0.0 109.277 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -176.96 3.13 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.474 1.776 . . . . 0.0 111.04 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 21.0 mtt180 -95.88 83.27 3.66 Favored 'General case' 0 C--N 1.323 -0.555 0 O-C-N 124.534 1.146 . . . . 0.0 110.341 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 100.88 176.56 29.4 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 0.0 111.013 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 131.76 25.3 Favored 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.909 -2.538 . . . . 0.0 110.938 -0.023 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.1 ptt-85 -65.4 159.06 25.02 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 0.0 110.31 179.988 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 54.61 96.42 0.01 OUTLIER Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.484 1.115 . . . . 0.0 111.009 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.08 -178.49 4.22 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.477 1.777 . . . . 0.0 111.018 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 13.3 ptt85 -168.0 68.97 0.84 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.454 1.096 . . . . 0.0 110.266 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 139.57 24.68 Favored 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.493 1.786 . . . . 0.0 111.03 179.926 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.7 mt-30 -125.28 -66.06 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 12.8 t -155.69 121.9 5.14 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.151 . . . . 0.0 110.447 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -96.46 150.11 20.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.59 1.181 . . . . 0.0 109.98 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -58.48 -68.4 0.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.485 1.115 . . . . 0.0 109.321 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.402 HD13 ' HA ' ' A' ' 56' ' ' LEU . 4.1 mm? . . . . . 0 C--N 1.324 -0.508 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.778 ' C4 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 C1'-O4'-C4' 116.999 8.221 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.778 ' C4 ' ' C4 ' ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.916 3 O4'-C4'-C3' 91.515 -9.989 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.448 " O2'" ' N7 ' ' B' ' 521' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.503 -1.965 2 C1'-O4'-C4' 116.888 8.098 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.04 1 O4'-C4'-C3' 90.173 -10.948 . 0.142 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.546 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.028 2 C1'-O4'-C4' 116.983 8.203 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . 0.589 ' C5 ' ' CH2' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.871 2 O4'-C4'-C3' 91.22 -10.2 . 0.422 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.917 2 O4'-C4'-C3' 94.196 -8.075 . 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 1.453 -0.32 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.6 t -145.16 157.81 43.99 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.593 1.183 . . . . 0.0 110.354 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.9 m -151.45 164.66 2.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.427 1.079 . . . . 0.0 109.371 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 27.2 m -131.6 148.28 32.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.429 1.08 . . . . 0.0 109.277 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.2 p -170.04 162.97 9.24 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.493 1.121 . . . . 0.0 109.979 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.68 171.08 44.18 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.53 1.144 . . . . 0.0 110.998 -179.941 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 17.4 pt20 -170.27 162.48 8.62 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.459 0.741 . . . . 0.0 110.325 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.18 176.14 2.33 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.481 1.113 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -132.66 -60.23 0.88 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 0.0 110.291 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 6.9 p-10 -42.83 148.94 0.21 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 178.64 157.72 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 110.302 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -98.74 132.32 44.2 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.512 1.133 . . . . 0.0 110.287 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 171.57 161.63 22.48 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.488 1.117 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 120.76 156.0 9.72 Favored Glycine 0 CA--C 1.529 0.963 0 N-CA-C 110.989 -0.844 . . . . 0.0 110.989 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 tm-20 -103.08 137.45 41.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.417 0.716 . . . . 0.0 110.308 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 178.5 157.26 0.46 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 110.322 -179.989 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.439 ' CG ' ' HG3' ' A' ' 20' ' ' GLN . 0.0 OUTLIER -78.0 60.35 2.35 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.307 -179.971 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.464 ' HD3' " H2'" ' B' ' 520' ' ' ' U' . 22.7 mtm105 41.12 54.56 3.34 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 23.0 t 42.55 49.96 4.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.454 1.096 . . . . 0.0 109.978 179.925 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.439 ' HG3' ' CG ' ' A' ' 17' ' ' ARG . 38.7 mt-30 39.04 50.49 1.79 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 110.307 180.0 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -52.9 103.5 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.44 1.087 . . . . 0.0 109.286 -179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.7 OUTLIER -71.56 152.15 43.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 1.125 . . . . 0.0 109.322 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.1 tpt180 -64.89 -10.45 28.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.274 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . 0.405 ' O ' ' HA ' ' A' ' 32' ' ' LYS . 0.9 OUTLIER -129.34 29.58 5.09 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.441 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 8.8 tt0 -119.94 117.45 28.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.4 t -61.88 136.14 57.85 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.554 1.159 . . . . 0.0 108.33 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.05 36.53 2.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.317 179.966 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.485 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 7.4 t80 -133.24 -56.68 0.91 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.475 1.109 . . . . 0.0 111.004 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.615 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -98.77 -32.48 11.35 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 0.0 108.337 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.615 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 98.37 29.57 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.589 1.181 . . . . 0.0 109.278 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.467 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.2 tm-20 -111.63 128.92 56.2 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.48 1.112 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.405 ' HA ' ' O ' ' A' ' 24' ' ' ASP . 0.0 OUTLIER -84.59 144.92 28.32 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.482 1.114 . . . . 0.0 109.339 -179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.25 -33.02 3.6 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.465 1.103 . . . . 0.0 111.025 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.6 p-80 -129.24 169.54 14.69 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.475 0.75 . . . . 0.0 109.583 179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.3 m0 -102.05 158.18 16.34 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 0.0 107.987 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.591 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.67 -36.13 71.51 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 0.0 109.304 179.934 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 8.1 mtmm -65.58 -17.67 64.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.343 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 9.8 t0 -122.02 25.71 8.95 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 0.0 109.33 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.5 t -65.86 132.1 94.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 0.0 108.277 -179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.439 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.76 8.51 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.593 1.838 . . . . 0.0 110.971 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.82 -19.84 19.98 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.291 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 11.2 mttt -65.31 112.58 8.72 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 109.326 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 132.75 15.68 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.522 1.801 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.1 mmt180 -125.99 130.67 51.66 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.551 1.157 . . . . 0.0 110.278 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -164.9 177.7 40.31 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.488 1.117 . . . . 0.0 111.0 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 135.83 42.37 Favored 'Cis proline' 0 C--N 1.36 1.17 0 C-N-CA 120.938 -2.526 . . . . 0.0 111.024 -0.055 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -62.97 135.71 57.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 110.304 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 130.96 95.06 0.68 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.481 1.113 . . . . 0.0 111.005 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 78.31 2.92 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.452 1.764 . . . . 0.0 110.971 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 63.04 84.57 0.18 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.427 1.079 . . . . 0.0 110.306 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -55.78 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.455 1.766 . . . . 0.0 110.949 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.438 ' O ' ' N ' ' A' ' 54' ' ' SER . 0.5 OUTLIER 176.09 -35.88 0.01 OUTLIER 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.553 1.158 . . . . 0.0 110.315 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 53.1 m 64.55 -75.52 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.529 1.143 . . . . 0.0 110.353 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.438 ' N ' ' O ' ' A' ' 52' ' ' GLN . 91.8 p -117.29 92.68 3.92 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.453 1.096 . . . . 0.0 109.976 -179.95 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.4 tp -104.58 67.75 0.83 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 0.0 109.254 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 7.5 tp . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.529 1.143 . . . . 0.0 109.276 179.982 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.491 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.977 2 C1'-O4'-C4' 116.467 7.63 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.491 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.906 1 O4'-C4'-C3' 90.097 -11.002 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.891 8.101 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . 0.464 " H2'" ' HD3' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.999 3 O4'-C4'-C3' 91.316 -10.131 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.591 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.94 3 O4'-C4'-C3' 91.249 -10.179 . 0.116 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 2 O4'-C4'-C3' 91.74 -9.828 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.825 2 O4'-C4'-C3' 91.687 -9.867 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 8.5 m 42.04 78.93 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.5 1.125 . . . . 0.0 110.393 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.439 ' O ' HG13 ' A' ' 3' ' ' VAL . 10.8 p -165.6 117.96 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 0.0 109.275 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 66.0 t -147.76 110.64 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.327 -0.409 0 O-C-N 124.501 1.125 . . . . 0.0 109.299 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 47.9 t -153.99 79.45 1.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.543 1.152 . . . . 0.0 109.986 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 159.39 74.39 0.02 OUTLIER Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.384 1.053 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 tp60 -106.42 129.08 54.47 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.528 0.781 . . . . 0.0 110.365 179.959 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -84.23 115.42 22.44 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.454 1.096 . . . . 0.0 109.212 -179.906 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -135.23 79.43 1.78 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.495 1.122 . . . . 0.0 110.304 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -100.03 -57.86 2.04 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.089 . . . . 0.0 109.259 -179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.3 mpp_? -108.87 139.24 43.98 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.522 1.139 . . . . 0.0 110.334 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 55.57 90.82 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.584 1.178 . . . . 0.0 110.275 179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.35 -59.92 1.88 Allowed Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.527 1.142 . . . . 0.0 110.942 -179.932 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 114.93 -178.33 17.84 Favored Glycine 0 CA--C 1.532 1.118 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 45.1 mt-10 -145.28 154.07 41.96 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.632 0.843 . . . . 0.0 110.326 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 7.2 ptp85 -49.79 129.97 20.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.111 . . . . 0.0 110.274 -179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.6 mmt180 -120.65 -54.57 2.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.319 -179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.433 ' O ' ' C ' ' A' ' 19' ' ' SER . 0.0 OUTLIER -123.31 58.26 1.13 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.381 1.05 . . . . 0.0 110.282 -179.991 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.433 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER 36.99 -149.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 0.0 110.04 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.412 ' O ' ' C ' ' A' ' 21' ' ' LEU . 31.5 mt-30 -93.08 43.82 1.13 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.121 . . . . 0.0 110.305 -179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.412 ' C ' ' O ' ' A' ' 20' ' ' GLN . 0.6 OUTLIER -39.26 111.3 0.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.497 1.123 . . . . 0.0 109.329 179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.461 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 0.8 OUTLIER -73.59 136.46 43.95 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.47 1.106 . . . . 0.0 109.316 -179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.427 ' NH1' " O2'" ' B' ' 521' ' ' ' G' . 0.0 OUTLIER -61.96 -12.23 17.34 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.445 1.091 . . . . 0.0 110.244 -179.945 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -126.33 34.86 4.76 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.535 1.147 . . . . 0.0 109.34 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.419 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 2.9 mt-30 -111.93 -178.63 3.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.107 . . . . 0.0 110.355 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.1 t -118.38 133.65 55.7 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.499 1.124 . . . . 0.0 108.332 179.91 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -103.97 37.78 1.98 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.46 1.1 . . . . 0.0 109.301 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.588 ' O ' ' C2 ' ' B' ' 518' ' ' ' U' . 3.1 t80 -133.06 -52.17 0.9 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.383 1.052 . . . . 0.0 111.051 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.467 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.4 p -110.77 -17.05 13.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 108.32 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.467 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 86.66 23.05 0.06 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.489 1.118 . . . . 0.0 109.309 179.995 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.528 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 16.4 tp10 -79.78 154.94 28.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.549 1.156 . . . . 0.0 110.328 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.434 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -115.04 115.14 26.35 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 0.0 109.302 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 138.97 -49.44 0.83 Allowed Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.461 1.101 . . . . 0.0 110.999 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.528 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 5.2 p-80 -104.85 160.4 15.03 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.52 0.777 . . . . 0.0 109.564 -179.944 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.46 162.83 13.49 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.576 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.58 -38.79 75.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.302 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -68.78 -15.61 63.56 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.281 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -116.64 14.16 15.36 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.12 . . . . 0.0 109.305 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.458 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.1 t -64.06 122.3 76.6 Favored Pre-proline 0 C--N 1.326 -0.429 0 O-C-N 124.458 1.099 . . . . 0.0 108.304 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 0.21 9.19 Favored 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.497 1.788 . . . . 0.0 110.993 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -93.32 -19.83 20.98 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 109.314 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.7 mttt -50.06 106.41 0.63 Allowed Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.58 1.175 . . . . 0.0 109.225 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 155.43 42.74 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.515 1.798 . . . . 0.0 110.977 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.16 164.67 16.52 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.488 1.118 . . . . 0.0 110.28 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 123.78 175.96 14.59 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.491 1.119 . . . . 0.0 110.97 179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 171.57 67.42 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 120.992 -2.503 . . . . 0.0 110.988 -0.012 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.9 mmt-85 63.04 162.84 0.1 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.464 1.103 . . . . 0.0 110.32 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 147.48 79.41 0.03 OUTLIER Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.464 1.103 . . . . 0.0 110.984 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 63.41 5.98 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.576 1.829 . . . . 0.0 111.024 179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -39.01 99.51 0.19 Allowed Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 120.93 6.26 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.469 1.773 . . . . 0.0 110.952 -179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pp0? -174.11 123.9 0.32 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.519 1.137 . . . . 0.0 110.368 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.7 m 63.46 145.18 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.54 1.15 . . . . 0.0 110.388 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 65.37 81.01 0.21 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.464 1.103 . . . . 0.0 110.027 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.468 ' O ' HD12 ' A' ' 55' ' ' LEU . 1.2 pp -174.34 62.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.523 1.14 . . . . 0.0 109.331 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.304 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.641 ' C4 ' ' C4 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.96 2 O4'-C4'-C3' 91.853 -9.748 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.641 ' C4 ' ' C4 ' ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 92.519 -9.272 . 0.083 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.435 ' OP2' " C5'" ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 C1'-O4'-C4' 117.143 8.381 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 3 C1'-O4'-C4' 116.807 8.008 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.576 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.901 2 O4'-C4'-C3' 91.346 -10.11 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.934 2 C1'-O4'-C4' 116.115 7.239 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.956 2 O4'-C4'-C3' 91.467 -10.023 . 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 1.452 -0.33 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.8 m -149.23 145.44 27.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.517 1.136 . . . . 0.0 110.419 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 79.1 t -90.86 139.16 18.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 0.0 109.282 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.9 p -75.22 145.28 11.03 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.557 1.161 . . . . 0.0 109.307 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.7 m -174.71 134.41 0.37 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.131 . . . . 0.0 109.994 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 144.85 77.12 0.03 OUTLIER Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.554 1.158 . . . . 0.0 110.97 179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.9 pp0? -166.65 169.81 13.19 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.548 0.793 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.47 118.16 13.92 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 0.0 109.292 179.97 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -88.41 157.38 18.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.335 179.932 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.1 m-20 61.93 148.14 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.502 1.126 . . . . 0.0 109.278 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 8.7 tpt180 51.29 85.59 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 0.0 110.318 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 28.6 tp60 -176.29 79.83 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 110.328 -180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -131.63 97.13 0.34 Allowed Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.455 1.097 . . . . 0.0 110.927 -179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 104.2 -170.61 18.82 Favored Glycine 0 CA--C 1.53 1.01 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.6 mt-10 60.7 123.03 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.489 0.758 . . . . 0.0 110.243 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 8.0 mtp180 67.67 123.01 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.538 1.149 . . . . 0.0 110.284 179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.98 109.35 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.472 1.107 . . . . 0.0 110.246 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 20.3 mtt85 -144.58 75.21 1.45 Allowed 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.413 1.071 . . . . 0.0 110.279 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 47.0 41.5 11.08 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.561 1.163 . . . . 0.0 110.034 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER 49.53 46.27 23.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 0.0 110.324 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.737 HD11 ' C2 ' ' B' ' 521' ' ' ' G' . 1.4 tm? -100.4 107.42 19.16 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 109.309 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.46 ' O ' ' N2 ' ' B' ' 521' ' ' ' G' . 12.2 t0 -67.05 158.16 31.74 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.423 1.077 . . . . 0.0 109.284 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 23.4 mmm180 -68.36 -6.11 22.58 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 0.0 110.343 179.915 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -129.98 22.9 5.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.497 1.123 . . . . 0.0 109.269 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HB3' ' CD2' ' A' ' 21' ' ' LEU . 1.6 mt-30 -105.05 -176.69 3.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.43 1.081 . . . . 0.0 110.328 179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.1 t -120.02 129.07 54.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.444 1.09 . . . . 0.0 108.259 -179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.422 ' HB2' ' HG ' ' A' ' 21' ' ' LEU . . . -98.28 35.43 1.77 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.521 ' CZ ' ' HG3' ' A' ' 42' ' ' LYS . 10.8 t80 -129.82 -54.94 1.14 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.514 1.134 . . . . 0.0 110.954 179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.484 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.8 p -108.32 -15.24 14.52 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 108.258 -179.942 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.449 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 2.6 mmtt 83.63 24.18 0.13 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.556 1.16 . . . . 0.0 109.275 179.956 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.573 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 27.1 tt0 -88.0 150.98 23.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.539 1.149 . . . . 0.0 110.287 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.52 125.02 53.47 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 109.295 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.95 -27.96 3.26 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.511 1.132 . . . . 0.0 110.995 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 15.2 p-80 -130.07 163.85 25.65 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.511 0.771 . . . . 0.0 109.577 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m0 -97.73 161.65 13.65 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.519 1.137 . . . . 0.0 108.021 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.57 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -57.64 -42.08 82.69 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.558 1.161 . . . . 0.0 109.331 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.5 mtmt -67.2 -10.31 49.19 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.524 1.14 . . . . 0.0 109.278 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -121.94 14.29 10.72 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.501 1.125 . . . . 0.0 109.231 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.554 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -63.29 131.35 94.75 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.459 1.099 . . . . 0.0 108.286 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 0.62 8.7 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.455 1.766 . . . . 0.0 110.979 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.565 ' HE3' ' C4 ' ' B' ' 517' ' ' ' U' . 26.7 tttp -111.56 15.0 21.33 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.466 1.104 . . . . 0.0 109.241 -179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.521 ' HG3' ' CZ ' ' A' ' 28' ' ' TYR . 0.4 OUTLIER -101.17 108.12 53.35 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 0.0 109.285 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 150.95 38.82 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.476 1.777 . . . . 0.0 111.025 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 56.61 109.17 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 158.33 178.86 32.75 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.526 1.141 . . . . 0.0 110.981 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 130.78 22.19 Favored 'Cis proline' 0 C--N 1.361 1.213 0 C-N-CA 121.002 -2.499 . . . . 0.0 111.002 0.066 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER 39.17 78.93 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 0.0 110.301 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 106.43 -147.39 16.22 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.483 1.114 . . . . 0.0 111.074 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.92 166.54 29.02 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.526 1.803 . . . . 0.0 111.011 179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.57 148.97 35.83 Favored Pre-proline 0 C--N 1.326 -0.434 0 O-C-N 124.466 1.104 . . . . 0.0 110.383 179.933 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 52' ' ' GLN . 18.4 Cg_endo -75.0 -169.5 0.64 Allowed 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.383 1.728 . . . . 0.0 111.026 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.402 ' C ' ' O ' ' A' ' 51' ' ' PRO . 18.6 pm0 38.71 41.26 0.48 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.477 1.11 . . . . 0.0 110.327 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.4 t -51.6 118.72 3.54 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.434 1.084 . . . . 0.0 110.349 -179.938 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.404 ' O ' ' N ' ' A' ' 56' ' ' LEU . 5.6 t 54.93 172.12 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 0.0 109.974 179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.4 tp 69.71 -65.93 0.29 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.461 1.101 . . . . 0.0 109.28 -179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.404 ' N ' ' O ' ' A' ' 54' ' ' SER . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 109.27 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.565 ' C4 ' ' HE3' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.003 1 O4'-C4'-C3' 90.872 -10.448 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.505 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.888 1 O4'-C4'-C3' 90.171 -10.949 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.465 ' C4 ' ' HE3' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 C1'-O4'-C4' 116.883 8.092 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.063 0 C3'-C2'-O2' 102.798 -3.621 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.737 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.925 3 C1'-O4'-C4' 116.885 8.095 . 0.028 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.87 2 O4'-C4'-C3' 93.778 -8.373 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.051 3 O4'-C4'-C3' 93.834 -8.333 . 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 -0.352 0 N-CA-C 109.351 -0.611 . . . . 0.0 109.351 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 24.1 m -116.49 130.52 56.8 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.596 1.185 . . . . 0.0 110.437 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -140.45 153.84 22.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.295 -179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -101.19 175.17 0.94 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.298 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 10.8 t -105.82 106.38 16.85 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 0.0 110.021 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 162.84 101.58 0.16 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.491 1.119 . . . . 0.0 111.04 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.6 pt20 -173.14 115.16 0.26 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 0.754 . . . . 0.0 110.317 179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -174.28 91.53 0.07 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.49 1.119 . . . . 0.0 109.36 -179.934 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -141.65 155.79 45.69 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.486 1.116 . . . . 0.0 110.29 -179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -173.84 165.09 4.36 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 0.0 109.348 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.2 ttt180 -112.71 165.86 11.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.542 1.151 . . . . 0.0 110.326 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -170.01 157.43 6.57 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.453 1.095 . . . . 0.0 110.293 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 165.07 -152.98 22.87 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.5 1.125 . . . . 0.0 111.044 179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 117.71 -124.33 6.07 Favored Glycine 0 CA--C 1.529 0.955 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 -179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 68.58 157.47 0.14 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.51 0.77 . . . . 0.0 110.244 179.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER 54.6 82.46 0.09 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.518 1.136 . . . . 0.0 110.245 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 40.49 50.66 2.83 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.496 1.122 . . . . 0.0 110.31 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.439 ' O ' ' N ' ' A' ' 20' ' ' GLN . 1.1 mpt_? 46.89 57.63 5.46 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.478 1.111 . . . . 0.0 110.282 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 39.4 t 65.18 -75.2 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 109.97 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.439 ' N ' ' O ' ' A' ' 18' ' ' ARG . 5.4 tt0 -164.91 30.74 0.06 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 1.151 . . . . 0.0 110.277 179.995 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.74 HD11 ' N3 ' ' B' ' 521' ' ' ' G' . 1.3 tm? -78.88 108.83 12.62 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.499 1.124 . . . . 0.0 109.357 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.457 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 1.0 OUTLIER -72.9 156.03 39.28 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.426 1.079 . . . . 0.0 109.273 -179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -66.6 -7.99 24.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 0.0 110.325 179.965 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -128.94 27.12 5.46 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.503 1.127 . . . . 0.0 109.27 -179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.457 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 8.4 mt-30 -108.61 178.38 4.5 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.561 1.163 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 51.7 t -109.64 135.16 51.04 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 0.0 108.327 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.78 37.8 2.06 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.508 1.13 . . . . 0.0 109.236 -179.96 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.502 ' O ' ' C6 ' ' B' ' 518' ' ' ' U' . 4.5 t80 -134.75 -56.93 0.83 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.455 1.097 . . . . 0.0 111.028 179.94 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.542 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -98.39 -27.6 14.02 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.562 1.164 . . . . 0.0 108.31 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.542 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.9 tptm 92.8 29.38 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.158 . . . . 0.0 109.288 -179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 10.4 mt-10 -105.56 146.28 29.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.112 . . . . 0.0 110.304 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.412 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -101.51 138.67 38.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 0.0 109.318 -179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.88 -20.63 5.99 Favored Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.475 1.11 . . . . 0.0 110.987 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.553 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 31.3 p-80 -142.41 164.18 30.82 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.459 0.741 . . . . 0.0 109.59 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.09 162.93 12.79 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 0.0 108.049 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.568 ' HB2' ' O6 ' ' B' ' 521' ' ' ' G' . . . -58.93 -37.36 76.52 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.528 1.143 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 35.4 mttt -66.53 -10.93 49.93 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.5 1.125 . . . . 0.0 109.329 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -128.35 26.64 5.68 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.476 1.11 . . . . 0.0 109.279 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.553 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.7 t -68.51 129.63 92.55 Favored Pre-proline 0 C--N 1.324 -0.524 0 O-C-N 124.555 1.159 . . . . 0.0 108.293 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.468 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.05 0.56 8.78 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.484 1.781 . . . . 0.0 110.982 -179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.4 tttp -99.63 -18.87 17.1 Favored 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.569 1.168 . . . . 0.0 109.309 179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 6.0 mmtm -48.28 105.41 0.49 Allowed Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 0.0 109.32 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 -178.62 4.3 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.523 1.802 . . . . 0.0 111.021 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.83 94.63 0.32 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 0.0 110.374 179.951 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -139.71 -179.23 17.49 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.535 1.147 . . . . 0.0 110.987 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -57.86 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.166 0 C-N-CA 120.994 -2.503 . . . . 0.0 110.964 0.098 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 67.91 158.56 0.14 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.536 1.147 . . . . 0.0 110.285 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -85.03 157.28 31.93 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 74.08 4.12 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.451 1.763 . . . . 0.0 111.034 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -38.44 99.12 0.18 Allowed Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.118 . . . . 0.0 110.334 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 63.44 5.99 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.472 1.775 . . . . 0.0 111.0 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -139.61 160.53 39.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.453 1.096 . . . . 0.0 110.31 179.953 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.8 t -115.83 140.5 49.16 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.505 1.128 . . . . 0.0 110.383 -179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 61.01 162.0 0.06 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 110.057 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 54.31 99.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.612 1.195 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.6 pp . . . . . 0 C--N 1.324 -0.528 0 O-C-N 124.542 1.152 . . . . 0.0 109.344 179.947 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 517' ' ' ' U' . . . . . 0.55 " H2'" ' C5 ' ' B' ' 518' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.502 -2.054 2 C1'-O4'-C4' 116.546 7.717 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 518' ' ' ' U' . . . . . 0.55 ' C5 ' " H2'" ' B' ' 517' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.282 -10.87 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 519' ' ' ' U' . . . . . 0.4 ' C5 ' ' HE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 C1'-O4'-C4' 117.229 8.477 . 0.257 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 520' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.911 1 O4'-C4'-C3' 90.142 -10.97 . 0.353 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 521' ' ' ' G' . . . . . 0.74 ' N3 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.987 1 O4'-C4'-C3' 91.16 -10.243 . 0.036 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 522' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.959 2 O4'-C4'-C3' 91.054 -10.319 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 523' ' ' ' U' . . . . . 0.591 " O5'" ' C2 ' ' B' ' 523' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.032 0 C3'-C2'-O2' 102.696 -3.656 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_