data_1wwg_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 1wwg _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 . . . . . . . . . . . . . 6.7 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.13 -7.68 19.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -129.43 28.73 5.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.7 -175.82 2.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.416 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 51.9 t -115.43 131.49 56.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.292 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.55 33.0 2.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.405 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 24.9 t80 -129.7 -62.48 0.96 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.967 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.9 p -94.95 -22.91 17.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 90.5 24.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.437 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 29.9 tt0 -83.8 166.74 17.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -125.63 120.83 31.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.25 -38.27 1.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 110.987 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.527 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.3 p-80 -117.21 157.25 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 109.601 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m95 -93.46 159.49 15.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.002 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.416 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -57.31 -42.17 81.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.87 -11.56 39.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -123.54 17.92 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.527 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.7 t -64.42 129.69 94.29 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.289 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 1.01 8.25 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.51 1.795 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 31.7 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.411 -0.588 . . . . 0.0 109.411 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -66.94 -5.68 13.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -130.99 28.62 4.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.577 1.173 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 21.4 mt-30 -111.27 178.81 4.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.2 t -111.83 135.18 52.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 108.305 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.41 34.07 2.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.7 t80 -132.98 -63.79 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.8 p -93.17 -23.46 18.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 108.248 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.31 24.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.471 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 10.9 tm-20 -81.54 166.8 19.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.471 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 22.3 ttpp -120.33 107.09 12.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 0.0 109.263 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 152.65 -50.19 0.51 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.538 1.148 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.564 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 44.6 p-80 -109.19 176.1 5.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.627 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m95 -112.49 164.86 12.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 108.023 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.402 ' HA ' ' HB2' ' A' ' 39' ' ' CYS . . . -58.73 -36.84 74.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.6 mmtm -64.54 -11.24 32.35 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.506 1.129 . . . . 0.0 109.36 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -134.34 33.48 3.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.564 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -74.81 129.05 84.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 108.297 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.447 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.96 0.38 8.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.475 1.776 . . . . 0.0 111.001 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.329 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.427 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.9 t0 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.231 -0.655 . . . . 0.0 109.231 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -7.23 24.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -129.73 25.33 5.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 1.9 mt-30 -111.51 -176.4 2.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 41.9 t -111.46 134.82 52.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.347 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.36 29.44 5.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.238 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -126.39 -63.89 1.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.579 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -89.47 -28.01 19.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 108.251 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.579 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 93.88 27.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.261 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.506 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -92.92 177.59 6.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.478 1.111 . . . . 0.0 110.275 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.468 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -133.12 131.94 41.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 124.83 -22.97 6.33 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.598 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.0 p-80 -135.23 159.63 40.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 0.76 . . . . 0.0 109.521 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -97.51 159.78 14.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 108.049 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.417 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.29 -34.81 72.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -10.05 39.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.58 26.67 4.06 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.469 1.105 . . . . 0.0 109.346 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.598 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 46.6 t -63.52 129.52 93.7 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 108.28 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.529 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.82 8.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.8 tttp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.98 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.494 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.76 -5.96 14.08 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.57 1.169 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.19 28.37 3.77 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.494 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.92 119.58 35.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.315 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.418 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 39.0 t -53.01 143.86 16.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 108.276 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.7 23.91 12.63 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -128.65 -65.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.418 1.074 . . . . 0.0 111.027 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.95 -27.56 20.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.313 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.24 27.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.481 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.4 mt-10 -96.8 123.15 40.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.25 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.82 126.83 31.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.7 -42.19 1.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.439 1.087 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.629 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.5 p-80 -121.38 175.69 6.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 0.795 . . . . 0.0 109.609 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.7 m0 -107.05 163.52 12.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 107.982 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.28 -39.82 80.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.6 -7.75 35.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 109.244 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.18 23.23 6.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.441 1.088 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.629 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.41 124.12 87.32 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.561 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.0 0.11 9.31 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.516 1.798 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 17.2 t0 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.4 mmm180 -63.38 -10.6 17.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.085 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.91 32.28 5.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -123.48 177.22 5.74 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.269 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.4 t -108.04 129.89 55.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 108.323 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.23 34.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.8 t80 -130.17 -58.47 1.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.085 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.532 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.6 p -99.97 -20.3 16.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 108.312 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER 89.27 24.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.532 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.2 mm-40 -79.12 -176.68 5.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -139.5 119.83 13.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.55 -46.95 1.04 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.577 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.7 p-80 -106.15 160.56 15.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.612 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -97.77 160.59 14.22 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.11 -36.49 75.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.21 -11.0 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.132 . . . . 0.0 109.379 179.928 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -131.52 26.29 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.577 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -64.43 127.02 91.77 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.042 . . . . 0.0 108.296 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.487 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.91 0.53 8.75 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.464 1.77 . . . . 0.0 111.039 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.439 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.8 t0 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.66 -6.74 21.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.282 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.18 25.86 5.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.439 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 9.2 mt-30 -109.89 -178.05 3.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.584 1.177 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -112.6 133.54 54.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 108.274 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.11 33.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB2' ' HB1' ' A' ' 36' ' ' ALA . 6.7 t80 -133.07 -65.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.59 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.5 p -92.83 -12.94 29.83 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.559 1.162 . . . . 0.0 108.252 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.433 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.11 24.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.59 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.5 mm-40 -76.21 -176.34 3.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -140.95 113.35 8.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.222 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.01 -37.24 1.73 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.985 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.603 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.8 p-80 -118.86 172.69 7.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.574 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -108.49 161.26 15.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 107.997 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.407 ' HB1' ' HB2' ' A' ' 28' ' ' TYR . . . -57.64 -40.25 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -64.7 -11.55 37.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -131.35 30.19 4.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.603 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -69.87 127.31 92.57 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.491 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 1.02 8.17 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.414 1.744 . . . . 0.0 111.015 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.6 mmm180 -71.42 2.89 4.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -137.0 19.0 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -119.57 122.03 40.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.355 179.939 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.423 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 46.6 t -54.41 159.31 2.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.24 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -109.37 -28.7 8.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -69.85 -64.56 0.86 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.652 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -88.25 -45.11 10.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.419 1.074 . . . . 0.0 108.259 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.652 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.0 OUTLIER 101.33 33.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.514 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -105.42 130.08 53.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.88 133.27 40.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.66 -47.71 0.93 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.634 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.7 p-80 -119.67 175.41 5.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 0.0 109.624 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.1 m0 -111.07 162.87 14.45 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.067 -1.086 . . . . 0.0 108.067 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.402 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -57.73 -39.48 77.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.412 ' HD2' ' N ' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -65.3 -10.41 32.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.01 29.94 4.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.907 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.634 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.4 t -71.13 127.45 91.52 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 108.3 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.5 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.01 0.87 8.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.4 -6.45 14.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -127.36 29.02 5.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.403 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 0.1 OUTLIER -115.08 174.29 6.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.4 t -107.23 130.0 54.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 108.256 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.85 34.37 1.36 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.396 1.06 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.404 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 12.7 t80 -131.74 -63.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.15 . . . . 0.0 111.023 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.514 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.2 p -100.69 -9.3 21.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 108.326 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.421 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 77.14 21.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.539 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.4 tp10 -81.91 135.12 35.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.403 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 3.9 ttpp -93.08 118.47 31.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -51.55 0.67 Allowed Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.592 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -108.86 167.94 9.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 0.787 . . . . 0.0 109.577 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.9 m95 -102.95 161.5 13.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.047 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.4 -36.99 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 61.4 mmtt -63.6 -12.88 36.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 109.237 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -132.47 33.13 3.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.592 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -72.14 125.85 91.35 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 0.0 108.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.0 0.6 8.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.2 mmm180 -66.32 -7.65 20.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 1.172 . . . . 0.0 110.274 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -125.92 28.2 6.18 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.43 1.082 . . . . 0.0 109.274 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -115.84 -176.87 3.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.411 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 44.6 t -116.03 127.86 55.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 108.292 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.05 34.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.6 t80 -129.99 -61.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -97.19 -24.84 15.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 108.307 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.3 mmpt? 92.77 25.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.481 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 5.4 tm-20 -86.27 166.22 15.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.481 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -122.71 122.23 38.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.33 -41.32 1.47 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.578 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -115.47 164.4 14.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.735 . . . . 0.0 109.631 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -101.3 160.08 14.72 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.411 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -58.81 -36.72 74.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' HD3' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -66.19 -10.11 38.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.3 27.16 4.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.578 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.9 t -64.92 126.38 91.01 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 0.0 108.326 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.483 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.01 0.52 8.81 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 110.951 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -70.77 0.69 6.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p-10 -132.55 22.3 4.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.321 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.5 mt-30 -118.54 -173.67 2.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.238 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 42.6 t -117.1 158.31 24.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.4 -28.95 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.363 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.416 ' HB3' ' SG ' ' A' ' 39' ' ' CYS . 6.4 t80 -64.85 -60.05 3.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.646 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.7 p -94.48 -40.95 9.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.358 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.646 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.5 mmtt 99.56 31.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.551 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.7 tt0 -90.21 -171.34 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.33 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.403 ' HD3' ' N ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -133.96 125.07 27.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.332 179.918 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.69 -47.62 0.99 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.602 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.4 p-80 -111.62 167.75 10.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.58 0.812 . . . . 0.0 109.543 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -106.59 162.43 13.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 107.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.421 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -57.85 -38.87 76.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.6 mmtm -63.24 -11.42 21.23 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 1.087 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -134.47 34.68 3.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 109.304 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.602 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -74.98 131.32 79.14 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 108.277 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.422 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.07 0.62 8.71 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.576 1.83 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.406 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 4.5 t0 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.82 -6.09 14.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -131.92 27.16 4.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.406 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 5.0 mt-30 -119.65 -173.59 2.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.438 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 35.4 t -111.78 149.98 30.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.258 -179.883 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -108.8 22.45 15.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -129.27 -59.54 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.59 ' O ' ' HB2' ' A' ' 30' ' ' LYS . 28.5 p -94.26 -30.11 14.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.59 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 17.2 mmtm 90.13 28.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.463 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 9.6 tt0 -85.18 171.23 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.315 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 13.6 pttm -124.15 121.77 36.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.97 -45.29 1.13 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.587 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.5 p-80 -111.27 161.63 15.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 0.736 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.3 m95 -102.43 166.04 10.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 108.04 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.33 -39.14 75.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.557 1.161 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.4 mmtm -64.87 -10.96 32.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.13 30.97 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.587 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.6 t -72.31 119.69 76.26 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.305 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.541 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 -0.04 9.5 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.462 1.77 . . . . 0.0 111.006 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 t70 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.54 -6.75 16.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.248 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -128.33 28.46 5.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.138 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.4 OUTLIER -114.78 -175.71 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.551 1.157 . . . . 0.0 110.32 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -111.17 146.16 37.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.281 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -112.46 29.73 7.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 16.4 t80 -131.6 -62.85 0.85 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 111.049 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.452 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -91.09 -19.9 22.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 108.339 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.452 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.44 23.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.477 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 26.4 tt0 -85.46 168.51 14.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG3' ' A' ' 25' ' ' GLN . 12.7 tttt -127.24 126.35 42.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.21 -31.17 3.2 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.4 p-80 -124.95 164.57 19.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 0.742 . . . . 0.0 109.621 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -99.92 159.5 15.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 108.062 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -55.42 -45.8 76.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -14.33 38.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -120.74 20.73 11.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.1 t -68.09 132.22 91.99 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 1.19 8.03 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.468 1.773 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.0 tttp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.973 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.237 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.22 -7.49 13.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -129.75 32.09 4.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.32 -176.95 3.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.431 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -113.17 138.61 49.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.31 27.79 6.45 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.431 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 5.5 t80 -128.47 -66.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.6 p -95.25 -16.99 22.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 108.286 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 84.62 19.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.562 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 8.4 tp10 -72.61 153.49 41.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 2.2 ttpm? -110.34 117.02 32.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.45 -46.24 1.02 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.98 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 8.1 p-80 -110.86 169.28 8.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 0.782 . . . . 0.0 109.592 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.2 m95 -107.06 165.29 11.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 107.951 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.41 -42.31 82.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.39 -11.01 49.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -126.85 23.65 6.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.508 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -72.84 130.39 85.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 1.07 8.1 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.418 1.746 . . . . 0.0 111.049 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.3 tttm . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.992 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.496 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.71 -6.04 14.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 110.234 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.14 28.34 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.496 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.79 119.53 35.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.367 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.415 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 38.9 t -52.94 143.86 16.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.67 23.88 12.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -128.6 -65.25 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 111.021 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.94 -27.44 20.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 108.366 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.14 27.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.481 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.3 mt-10 -96.79 123.09 40.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.73 126.83 31.25 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.596 1.185 . . . . 0.0 109.33 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.76 -42.33 1.11 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.477 1.111 . . . . 0.0 110.934 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.632 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.7 p-80 -121.26 175.71 5.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 0.745 . . . . 0.0 109.64 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -107.13 163.53 12.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.26 -39.81 80.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.56 -7.85 36.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.466 1.104 . . . . 0.0 109.35 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.13 23.29 6.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 109.332 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.632 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.39 124.15 87.39 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.368 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.564 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.0 Cg_endo -75.11 0.16 9.28 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.524 1.802 . . . . 0.0 110.956 -179.899 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -70.29 -3.61 18.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 110.333 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -129.72 17.76 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.926 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.458 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.3 tt0 -117.25 122.97 45.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.416 1.073 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.466 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 23.4 t -46.51 154.87 0.26 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 108.237 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.96 -18.66 12.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -77.89 -59.16 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.955 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.613 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.6 p -96.51 -37.19 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 108.303 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.613 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 97.75 28.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.323 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -94.04 121.56 35.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.458 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 2.5 ttmt -74.02 125.03 27.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.9 -55.18 0.65 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 111.056 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.0 p-80 -107.43 159.42 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.566 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -95.05 165.9 12.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 107.992 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.53 -38.89 78.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.77 -10.25 45.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -125.5 23.75 7.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 33.4 t -73.38 130.24 84.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 108.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 0.3 9.08 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.506 1.793 . . . . 0.0 110.963 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.616 1.197 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -65.38 -9.47 25.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.243 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.02 29.44 5.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.58 -177.38 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.338 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.429 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.4 t -116.61 126.11 52.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 108.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -93.25 32.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.429 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 14.6 t80 -130.04 -63.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 111.0 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -97.83 -11.17 23.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 108.27 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.3 21.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 21.4 tp10 -80.45 157.24 26.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.443 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -116.3 120.48 39.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.932 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.27 -42.67 1.28 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.436 1.085 . . . . 0.0 111.021 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.539 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.5 p-80 -115.22 164.75 13.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.452 0.737 . . . . 0.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.44 157.73 16.22 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.419 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -58.73 -36.61 74.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 39.1 mmtt -64.31 -12.03 37.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.42 31.53 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.252 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.539 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.4 t -69.82 132.38 88.86 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 108.288 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 1.36 7.8 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.521 1.801 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.343 -179.989 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.437 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -5.24 20.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.244 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -125.76 22.13 7.55 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.555 1.159 . . . . 0.0 109.369 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.447 ' CG ' ' HG2' ' A' ' 32' ' ' LYS . 8.6 mt-30 -110.09 175.26 5.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.424 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 48.7 t -106.2 134.51 49.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 108.23 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.1 25.73 3.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.387 1.054 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 39.1 t80 -128.73 -64.29 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.984 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.8 p -92.97 -32.49 14.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 95.41 26.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tm-20 -84.65 171.36 12.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 4.2 mttt -122.22 124.22 43.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.22 -50.56 0.88 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.59 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 11.6 p-80 -106.45 158.01 17.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 0.763 . . . . 0.0 109.576 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m95 -98.78 166.01 11.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 108.002 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.02 -38.67 76.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mttp -65.21 -10.97 35.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.386 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -131.28 30.36 4.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 0.0 109.369 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.59 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -73.9 124.21 89.97 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.416 1.072 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 37.7 ttpt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 -179.985 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.317 -0.624 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -68.81 -3.48 12.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -134.42 23.67 3.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.094 . . . . 0.0 109.241 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 3.6 mt-30 -118.86 122.79 43.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.478 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 17.9 t -46.71 154.12 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.62 -15.61 13.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.9 t80 -82.96 -63.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 111.018 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -91.94 -32.17 15.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 108.262 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.2 ttmt 93.79 24.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.238 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.595 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.9 tt0 -86.32 127.03 34.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.471 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -80.64 122.96 27.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.62 -53.92 0.68 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.531 1.144 . . . . 0.0 111.036 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.601 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 21.5 p-80 -107.69 161.26 15.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.0 m95 -96.97 164.24 12.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 107.961 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -39.8 77.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.92 -13.32 33.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -127.24 28.95 5.65 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.601 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.5 t -71.98 122.35 87.08 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.464 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.06 0.15 9.28 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.471 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 2.8 m-20 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -67.8 -3.97 11.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -133.09 27.95 4.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.471 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 20.8 mt-30 -115.85 -178.39 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 36.7 t -112.39 147.92 35.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 108.286 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.94 19.84 19.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.348 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -124.14 -64.21 1.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.617 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.2 p -87.35 -36.87 17.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 108.231 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.617 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 96.66 31.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -93.76 175.55 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.468 ' HG2' ' CG ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -125.4 120.36 30.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.99 -46.42 0.88 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.393 1.058 . . . . 0.0 111.045 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.62 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -112.78 173.89 6.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 0.796 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.9 m95 -110.79 166.24 11.19 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.71 -40.84 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 mmtt -67.94 -7.81 31.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.13 24.97 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.26 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.62 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -70.85 126.03 92.09 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.407 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.05 0.6 8.73 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.999 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -65.15 -8.95 19.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -124.61 29.94 6.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.217 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 51.1 mt-30 -122.56 175.72 6.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 49.7 t -100.61 133.91 44.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.292 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.14 29.98 4.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.419 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 26.1 t80 -127.9 -64.51 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 111.069 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.54 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.06 -20.59 21.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 108.311 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 88.34 22.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.54 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.3 mm-40 -77.56 -175.43 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 15.4 ttpp -139.61 121.88 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.27 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.29 -46.6 1.07 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.575 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.4 p-80 -107.75 159.46 16.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.564 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m95 -97.56 161.25 13.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 107.977 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.41 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -58.95 -36.65 75.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -65.15 -11.15 37.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.73 30.23 4.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.575 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.6 t -70.09 131.96 88.59 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.279 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.429 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 1.32 7.85 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.1 tttp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.4 t -158.64 110.44 2.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.7 p -171.84 153.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.265 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 29.2 m -113.57 -43.07 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 177.62 92.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.941 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 38.54 -127.3 1.79 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 65.62 136.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.541 0.789 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -161.94 65.05 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -135.18 159.7 40.69 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -173.35 137.31 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 41.8 ttm-85 -166.99 144.85 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.44 -60.78 1.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.334 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.17 149.67 14.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.527 1.142 . . . . 0.0 111.034 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -135.17 -115.02 1.46 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.6 tm-20 -38.93 126.21 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 110.27 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.34 98.86 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.297 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.3 ttt85 -57.73 146.56 30.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.588 HH11 ' N ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -90.33 36.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 18' ' ' ARG . 53.4 p 38.2 -148.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -95.68 40.27 1.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.1 . . . . 0.0 110.313 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.409 ' C ' ' O ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -40.03 102.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 6.7 t0 -81.58 152.48 27.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.13 -7.68 19.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -129.43 28.73 5.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.7 -175.82 2.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.416 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 51.9 t -115.43 131.49 56.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.292 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.563 ' HB3' ' C6 ' ' B' ' 309' ' ' ' G' . . . -99.55 33.0 2.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.603 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 24.9 t80 -129.7 -62.48 0.96 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.967 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.9 p -94.95 -22.91 17.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 90.5 24.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.437 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 29.9 tt0 -83.8 166.74 17.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -125.63 120.83 31.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.25 -38.27 1.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 110.987 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.527 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.3 p-80 -117.21 157.25 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 109.601 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m95 -93.46 159.49 15.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.002 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.503 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.31 -42.17 81.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.87 -11.56 39.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -123.54 17.92 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.527 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.7 t -64.42 129.69 94.29 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.289 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 1.01 8.25 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.51 1.795 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.496 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 0.2 OUTLIER -95.88 -20.23 18.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -73.16 114.0 27.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -56.33 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.458 1.767 . . . . 0.0 110.969 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -165.64 144.4 6.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 110.277 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -132.86 176.22 19.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.991 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.4 92.93 Favored 'Cis proline' 0 C--N 1.36 1.148 0 C-N-CA 121.03 -2.488 . . . . 0.0 110.995 -0.044 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.01 151.26 26.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.69 80.98 1.07 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.55 1.156 . . . . 0.0 111.032 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 93.71 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 13.6 mtp180 -126.22 95.48 38.82 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.337 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 69.99 5.35 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.47 1.773 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -124.52 86.21 2.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 52.4 m -88.56 68.48 8.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.418 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 m -158.47 90.0 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.4 tp -171.45 -63.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 8.7 mp . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.974 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.048 2 C1'-O4'-C4' 116.946 8.162 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 115.828 6.92 . 0.01 1[ . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.603 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.281 -9.442 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.4 " O2'" ' OP2' ' B' ' 308' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.901 2 C1'-O4'-C4' 117.059 8.288 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.452 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.029 2 O4'-C4'-C3' 92.075 -9.589 . 0.01 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.563 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.947 1 O4'-C4'-C3' 91.033 -10.333 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.312 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.6 m -113.43 107.75 16.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.16 . . . . 0.0 110.392 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 27.7 m -137.26 173.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.3 p -107.12 149.72 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.91 168.39 20.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.021 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 160.37 142.33 3.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.42 1.075 . . . . 0.0 111.053 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -48.88 110.99 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.581 0.812 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.1 ttpm? -131.37 68.36 1.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.241 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 mp0 -58.44 97.7 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.0 p30 -163.68 165.45 23.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.102 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -105.61 114.21 28.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -151.84 139.02 19.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.46 1.1 . . . . 0.0 110.206 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 152.09 147.85 4.69 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.479 1.112 . . . . 0.0 111.031 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 143.77 -173.46 24.62 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.043 -0.823 . . . . 0.0 111.043 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -75.6 147.6 39.47 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 0.776 . . . . 0.0 110.268 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 41.4 mtt180 -115.77 107.23 14.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.45 155.5 0.87 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 110.345 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.9 mtt85 -129.11 57.37 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 -179.89 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 46.43 54.05 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 45.21 41.05 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.258 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -47.44 109.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 31.7 t0 -76.63 148.71 36.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 109.411 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -66.94 -5.68 13.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -130.99 28.62 4.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.577 1.173 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 21.4 mt-30 -111.27 178.81 4.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.2 t -111.83 135.18 52.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 108.305 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.41 34.07 2.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.7 t80 -132.98 -63.79 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.8 p -93.17 -23.46 18.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 108.248 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.31 24.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.471 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 10.9 tm-20 -81.54 166.8 19.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.471 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 22.3 ttpp -120.33 107.09 12.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 0.0 109.263 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 152.65 -50.19 0.51 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.538 1.148 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.564 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 44.6 p-80 -109.19 176.1 5.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.627 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.735 ' CZ3' ' C4 ' ' B' ' 309' ' ' ' G' . 7.6 m95 -112.49 164.86 12.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 108.023 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.472 ' CB ' " H1'" ' B' ' 307' ' ' ' C' . . . -58.73 -36.84 74.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.418 ' NZ ' " H2'" ' B' ' 307' ' ' ' C' . 14.6 mmtm -64.54 -11.24 32.35 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.506 1.129 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -134.34 33.48 3.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.564 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -74.81 129.05 84.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 108.297 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.447 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.96 0.38 8.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.475 1.776 . . . . 0.0 111.001 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.495 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 0.4 OUTLIER -95.67 -13.86 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.329 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.424 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 9.3 mtpt -52.23 150.75 7.95 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 -178.5 4.19 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.51 1.795 . . . . 0.0 111.027 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.15 116.41 2.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -151.81 -178.8 26.9 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.456 1.097 . . . . 0.0 110.973 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -54.28 0.15 OUTLIER 'Cis proline' 0 C--N 1.36 1.148 0 C-N-CA 120.997 -2.501 . . . . 0.0 110.956 -0.029 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -165.27 162.91 20.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -67.25 -98.83 0.03 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 111.021 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . 0.41 ' O ' ' C ' ' A' ' 50' ' ' ARG . 18.2 Cg_endo -75.0 132.33 15.3 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.478 1.778 . . . . 0.0 110.943 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . 0.41 ' C ' ' O ' ' A' ' 49' ' ' PRO . 2.4 tpp180 -38.38 99.02 0.18 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.94 72.24 4.68 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.499 1.789 . . . . 0.0 111.049 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 42.24 77.09 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 110.302 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.5 t -68.46 -17.77 64.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.468 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 32.0 t -86.47 98.09 10.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.995 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.2 tp -144.62 127.87 16.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.4 mt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.09 . . . . 0.0 109.242 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 O4'-C4'-C3' 92.188 -9.508 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 O4'-C4'-C3' 93.268 -8.737 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.495 ' O4 ' ' CD ' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.944 2 O4'-C4'-C3' 92.39 -9.365 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.472 " H1'" ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 C1'-O4'-C4' 117.172 8.413 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 O4'-C4'-C3' 91.494 -10.005 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.735 ' C4 ' ' CZ3' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.952 3 O4'-C4'-C3' 91.51 -9.993 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.333 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 24.1 m -138.56 134.64 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.419 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.1 p -160.18 -46.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.299 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.6 p -76.1 143.02 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.388 1.055 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 73.04 -60.16 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.56 1.163 . . . . 0.0 109.966 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.13 102.89 0.08 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.469 1.105 . . . . 0.0 110.992 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -125.3 149.6 47.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.35 99.74 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.259 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -118.66 98.82 6.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 0.0 110.338 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -92.83 128.78 38.81 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.48 1.112 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.24 135.86 33.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -147.44 98.26 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.419 1.074 . . . . 0.0 110.324 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -176.37 -174.2 42.66 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.45 1.094 . . . . 0.0 110.978 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 160.69 -86.25 0.11 Allowed Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.932 -0.867 . . . . 0.0 110.932 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -108.94 54.92 0.64 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.445 0.732 . . . . 0.0 110.312 -179.94 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 60.7 mtt180 -110.73 137.59 48.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.344 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.71 115.74 12.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.57 ' HG2' ' C6 ' ' B' ' 308' ' ' ' U' . 0.4 OUTLIER -65.82 156.73 32.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.462 ' O ' ' C ' ' A' ' 20' ' ' GLN . 67.4 m -40.02 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.509 1.131 . . . . 0.0 109.922 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.462 ' C ' ' O ' ' A' ' 19' ' ' SER . 18.5 pm0 33.99 52.32 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.298 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.478 ' HB2' ' CB ' ' A' ' 18' ' ' ARG . 0.3 OUTLIER -84.86 91.71 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.445 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 11.9 t0 -71.6 156.37 39.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.231 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -7.23 24.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -129.73 25.33 5.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.468 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 1.9 mt-30 -111.51 -176.4 2.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.417 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 41.9 t -111.46 134.82 52.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.347 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.528 ' HB3' ' C6 ' ' B' ' 309' ' ' ' G' . . . -102.36 29.44 5.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.238 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.609 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 36.3 t80 -126.39 -63.89 1.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.579 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -89.47 -28.01 19.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 108.251 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.579 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 93.88 27.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.261 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.506 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -92.92 177.59 6.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.478 1.111 . . . . 0.0 110.275 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.468 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -133.12 131.94 41.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 124.83 -22.97 6.33 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.598 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.0 p-80 -135.23 159.63 40.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 0.76 . . . . 0.0 109.521 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -97.51 159.78 14.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 108.049 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.501 ' O ' ' CE ' ' A' ' 42' ' ' LYS . . . -59.29 -34.81 72.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -10.05 39.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.58 26.67 4.06 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.469 1.105 . . . . 0.0 109.346 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.598 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 46.6 t -63.52 129.52 93.7 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 108.28 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.529 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.82 8.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.512 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 1.8 tttp -110.6 12.85 22.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 0.6 OUTLIER -93.51 152.55 41.02 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 -172.1 1.16 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.507 1.793 . . . . 0.0 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -174.97 56.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 110.259 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.12 178.68 51.95 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -177.06 19.41 Favored 'Cis proline' 0 C--N 1.36 1.138 0 C-N-CA 120.987 -2.506 . . . . 0.0 111.004 -0.025 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.3 146.46 41.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 110.32 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 156.58 172.73 24.23 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.464 1.103 . . . . 0.0 111.044 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 145.89 31.73 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.51 1.795 . . . . 0.0 110.946 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.3 mmt180 -44.4 103.06 0.31 Allowed Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 110.317 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -178.79 4.42 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.556 1.819 . . . . 0.0 110.987 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.543 ' O ' ' CG2' ' A' ' 53' ' ' THR . 95.2 mt-30 59.47 162.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.543 ' CG2' ' O ' ' A' ' 52' ' ' GLN . 12.4 t 53.72 165.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.155 . . . . 0.0 110.426 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -80.5 161.32 24.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.107 . . . . 0.0 109.997 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.5 pp -140.63 155.71 46.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.219 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.009 1 O4'-C4'-C3' 90.035 -11.047 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . 0.425 " C3'" " H5'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.981 1 C1'-O4'-C4' 114.5 5.444 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.609 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.949 1 O4'-C4'-C3' 91.902 -9.713 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.436 ' OP2' ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.953 2 C1'-O4'-C4' 116.834 8.037 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.57 ' C6 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.973 2 O4'-C4'-C3' 92.177 -9.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.528 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.951 1 O4'-C4'-C3' 90.184 -10.94 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.366 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.5 m -88.55 140.56 29.34 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 110.376 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.6 p -73.34 146.72 10.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 109.269 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.2 p -163.16 62.28 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -161.28 170.32 20.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.54 -179.05 25.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.398 1.061 . . . . 0.0 111.044 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -154.95 124.49 6.46 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -142.88 118.72 10.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.03 157.67 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.281 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 p-10 -116.34 164.06 15.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -128.33 151.96 48.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.3 pp0? -94.33 123.77 37.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 110.298 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.61 -92.77 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.5 96.39 0.1 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -137.15 144.79 43.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 110.334 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.35 -54.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.277 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 ttt-85 -85.33 133.32 34.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.24 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HD2' ' C6 ' ' B' ' 308' ' ' ' U' . 35.4 mmt-85 -105.69 47.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.317 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 44.68 50.63 8.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 43.59 46.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.433 HD21 ' C2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -49.5 104.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.494 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER -80.07 161.7 25.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.582 1.176 . . . . 0.0 109.329 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.76 -5.96 14.08 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.57 1.169 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.19 28.37 3.77 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.494 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.92 119.58 35.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.315 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.418 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 39.0 t -53.01 143.86 16.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 108.276 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.579 ' HB1' ' C6 ' ' B' ' 309' ' ' ' G' . . . -104.7 23.91 12.63 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.576 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 4.0 t80 -128.65 -65.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.418 1.074 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.95 -27.56 20.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.313 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.24 27.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.481 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.4 mt-10 -96.8 123.15 40.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.25 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.82 126.83 31.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.7 -42.19 1.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.439 1.087 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.629 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.5 p-80 -121.38 175.69 6.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 0.795 . . . . 0.0 109.609 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.7 m0 -107.05 163.52 12.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 107.982 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.518 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.28 -39.82 80.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.914 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.6 -7.75 35.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 109.244 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.18 23.23 6.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.441 1.088 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.629 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.41 124.12 87.32 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.561 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.0 0.11 9.31 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.516 1.798 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -20.43 23.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.426 ' NZ ' ' C2 ' ' B' ' 307' ' ' ' C' . 2.0 mttt -53.71 108.3 1.08 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -63.74 0.03 OUTLIER 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.498 1.788 . . . . 0.0 110.994 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -179.77 155.56 0.64 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.0 -178.87 8.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.493 1.12 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 167.41 80.53 Favored 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 121.084 -2.465 . . . . 0.0 110.995 0.028 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.38 129.73 37.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.364 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -97.2 156.89 20.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 166.69 28.62 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.461 1.769 . . . . 0.0 110.946 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -139.17 141.3 29.12 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 56.06 4.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.468 1.772 . . . . 0.0 110.945 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -156.88 90.05 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 45.7 p -87.2 -57.37 2.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.573 1.17 . . . . 0.0 110.44 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -161.19 165.32 29.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.967 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 5.0 tt -128.8 104.43 7.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.978 3 O4'-C4'-C3' 91.248 -10.18 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.085 2 C1'-O4'-C4' 116.749 7.943 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.576 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.951 1 O4'-C4'-C3' 91.577 -9.945 . 0.01 6g . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.426 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.994 2 C1'-O4'-C4' 116.977 8.197 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.559 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.939 2 O4'-C4'-C3' 92.126 -9.553 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.579 ' C6 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.02 3 O4'-C4'-C3' 90.974 -10.375 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.9 t -149.62 114.62 5.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.446 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 31.1 m -139.05 108.35 3.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 6.4 p -137.79 144.17 31.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.0 m -42.85 130.28 4.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.005 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 163.53 -65.07 0.24 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.463 1.102 . . . . 0.0 111.013 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.09 -60.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 110.35 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.08 -68.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 11' ' ' ARG . 0.9 OUTLIER -173.95 -46.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.286 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.452 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 1.4 m-20 63.18 -80.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 109.378 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER 80.34 116.44 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 110.312 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -173.03 96.79 0.12 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 110.304 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -150.43 -165.29 12.53 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -45.51 114.37 1.23 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -145.37 159.88 42.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.771 . . . . 0.0 110.305 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.489 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 13.1 mtt180 58.54 163.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.148 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.489 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 1.4 ttm180 83.78 108.07 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.45 ' NH2' " O2'" ' B' ' 308' ' ' ' U' . 0.1 OUTLIER -76.3 58.52 1.29 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.554 1.159 . . . . 0.0 110.245 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -42.02 103.83 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.0 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 38.77 54.67 1.98 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.421 HD12 ' CG ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -89.07 88.81 7.71 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.473 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 17.2 t0 -72.93 145.78 46.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.4 mmm180 -63.38 -10.6 17.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.085 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.91 32.28 5.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -123.48 177.22 5.74 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.269 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.4 t -108.04 129.89 55.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 108.323 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.55 ' HB2' ' C6 ' ' B' ' 309' ' ' ' G' . . . -98.23 34.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.8 t80 -130.17 -58.47 1.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.085 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.532 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.6 p -99.97 -20.3 16.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 108.312 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER 89.27 24.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.532 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.2 mm-40 -79.12 -176.68 5.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -139.5 119.83 13.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.55 -46.95 1.04 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.577 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.7 p-80 -106.15 160.56 15.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.612 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -97.77 160.59 14.22 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.11 -36.49 75.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.21 -11.0 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.132 . . . . 0.0 109.379 179.928 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -131.52 26.29 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.577 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -64.43 127.02 91.77 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.042 . . . . 0.0 108.296 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.487 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.91 0.53 8.75 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.464 1.77 . . . . 0.0 111.039 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.84 -19.37 18.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 153.13 18.75 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 118.69 5.37 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.44 1.758 . . . . 0.0 111.01 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 85.5 6.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 179.929 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.71 175.97 6.01 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.98 154.11 99.52 Favored 'Cis proline' 0 C--N 1.36 1.154 0 C-N-CA 120.993 -2.503 . . . . 0.0 111.048 -0.033 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 19.5 mtt-85 62.41 113.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.295 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -80.74 -150.5 6.99 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 151.64 40.23 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.478 1.778 . . . . 0.0 111.033 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.14 143.76 31.59 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.462 1.101 . . . . 0.0 110.353 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 102.63 1.61 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.765 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 8.9 pt20 -40.48 136.42 1.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.379 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.9 t -80.64 61.95 4.52 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.561 1.163 . . . . 0.0 110.376 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 82.5 p -155.81 146.6 22.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.969 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.3 tp -99.09 113.48 25.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 5.0 tp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.331 179.937 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . 0.455 ' O2 ' " O4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.897 3 C1'-O4'-C4' 116.744 7.938 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.545 -9.968 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.509 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.422 -2.568 2 O4'-C4'-C3' 92.906 -8.996 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 005 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.509 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 C1'-O4'-C4' 117.252 8.503 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.45 " O2'" ' NH2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.037 2 O4'-C4'-C3' 92.038 -9.616 . 0.01 9a . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.55 ' C6 ' ' HB2' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.026 2 O4'-C4'-C3' 90.199 -10.929 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.1 m 63.23 146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.371 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.8 p -148.46 152.46 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 5.9 m -126.72 109.84 21.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.2 150.96 21.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.001 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.23 -137.61 0.44 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -174.23 126.04 0.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 0.771 . . . . 0.0 110.362 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.2 ttmp? -121.7 114.35 21.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.274 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.3 tt0 -145.74 128.85 16.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.9 m-20 -147.39 128.39 14.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -174.27 88.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.266 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -121.9 126.26 48.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 146.59 152.07 5.56 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.586 1.178 . . . . 0.0 110.962 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 115.8 92.87 1.81 Allowed Glycine 0 CA--C 1.53 0.983 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.63 77.88 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 0.776 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.3 mtp180 -118.54 148.91 42.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -44.13 153.07 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.426 ' O ' ' C ' ' A' ' 19' ' ' SER . 1.4 ptp85 -105.19 55.59 0.69 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.235 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.426 ' C ' ' O ' ' A' ' 18' ' ' ARG . 1.4 m 37.37 -147.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.04 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -95.97 41.28 1.1 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.419 ' CD1' ' HB2' ' A' ' 27' ' ' ALA . 0.9 OUTLIER -39.71 124.19 1.66 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 2.8 t0 -88.25 150.23 23.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.473 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.0 OUTLIER -67.66 -6.74 21.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.282 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.18 25.86 5.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.439 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 9.2 mt-30 -109.89 -178.05 3.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.584 1.177 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -112.6 133.54 54.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 108.274 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.565 ' HB3' ' C6 ' ' B' ' 309' ' ' ' G' . . . -98.11 33.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.621 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 6.7 t80 -133.07 -65.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.59 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.5 p -92.83 -12.94 29.83 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.559 1.162 . . . . 0.0 108.252 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.433 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.11 24.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.59 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.5 mm-40 -76.21 -176.34 3.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -140.95 113.35 8.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.222 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.01 -37.24 1.73 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.985 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.603 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.8 p-80 -118.86 172.69 7.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.574 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -108.49 161.26 15.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 107.997 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.477 ' CB ' " H1'" ' B' ' 307' ' ' ' C' . . . -57.64 -40.25 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -64.7 -11.55 37.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -131.35 30.19 4.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.603 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -69.87 127.31 92.57 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.491 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 1.02 8.17 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.414 1.744 . . . . 0.0 111.015 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -90.7 -22.11 21.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.404 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 22.6 mttt -44.4 103.08 0.31 Allowed Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 118.9 5.43 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.51 137.44 36.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.362 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 122.44 177.77 15.4 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.515 1.134 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -53.53 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.138 0 C-N-CA 121.022 -2.491 . . . . 0.0 110.963 -0.012 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -170.8 143.61 2.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 110.06 169.9 19.91 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.503 1.127 . . . . 0.0 111.013 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 145.84 31.97 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.507 1.793 . . . . 0.0 111.021 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.93 139.61 21.91 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 138.38 23.03 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.469 1.773 . . . . 0.0 111.004 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 7.9 mt-30 -92.39 120.9 33.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 110.353 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.4 t -107.62 111.92 24.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 0.0 110.398 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 32.1 t -179.5 -59.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.428 1.08 . . . . 0.0 110.067 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 63.38 105.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.812 2 C1'-O4'-C4' 117.002 8.225 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.95 2 O4'-C4'-C3' 92.226 -9.482 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.621 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.002 2 O4'-C4'-C3' 92.241 -9.471 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.477 " H1'" ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 C1'-O4'-C4' 117.264 8.515 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.921 0 C3'-C2'-O2' 102.694 -3.657 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.565 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 116.643 7.826 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.2 m -140.47 118.56 11.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.372 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -130.98 152.98 38.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -140.4 155.74 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 97.4 p -107.54 139.38 42.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.051 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -123.25 164.35 16.31 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.487 1.117 . . . . 0.0 110.981 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.48 -59.41 1.22 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.58 0.811 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt 62.64 66.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.353 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -172.78 87.4 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -170.44 95.8 0.24 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.852 ' HE ' ' CZ ' ' A' ' 11' ' ' ARG 2.009 2.0 ttt180 82.92 -131.65 0.01 OUTLIER 'General case' 1 CA--C 33.949 1247.064 2 CA-C-O 43.714 -36.374 . . . . 0.0 68.12 179.988 . . . . . . . . 5 3 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -152.25 157.33 41.27 Favored 'General case' 0 C--N 1.326 -0.44 1 CA-C-N 138.847 9.84 . . . . 0.0 110.339 -56.975 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -121.64 -122.13 2.83 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.447 1.092 . . . . 0.0 111.025 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 84.95 139.2 4.53 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 -160.72 124.32 3.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.308 -179.932 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.5 mmp_? 44.76 76.96 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 1.084 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.75 115.04 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.6 mtt85 -125.57 50.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.368 179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m 45.07 55.94 5.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.022 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.3 mm-40 43.13 42.8 3.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.195 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -39.82 98.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER -73.98 154.7 39.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.6 mmm180 -71.42 2.89 4.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -137.0 19.0 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -119.57 122.03 40.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.355 179.939 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.423 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 46.6 t -54.41 159.31 2.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.24 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -109.37 -28.7 8.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.579 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 2.3 t80 -69.85 -64.56 0.86 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.652 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -88.25 -45.11 10.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.419 1.074 . . . . 0.0 108.259 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.652 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.0 OUTLIER 101.33 33.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.514 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -105.42 130.08 53.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.88 133.27 40.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.66 -47.71 0.93 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.634 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.7 p-80 -119.67 175.41 5.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 0.0 109.624 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.1 m0 -111.07 162.87 14.45 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.067 -1.086 . . . . 0.0 108.067 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.543 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.73 -39.48 77.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.412 ' HD2' ' N ' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -65.3 -10.41 32.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.01 29.94 4.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.907 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.634 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.4 t -71.13 127.45 91.52 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 108.3 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.5 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.01 0.87 8.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.51 -21.3 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.21 104.81 0.43 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 163.17 35.66 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.42 1.748 . . . . 0.0 110.95 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.4 82.86 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 110.29 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.33 176.0 5.55 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.469 1.106 . . . . 0.0 111.067 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 167.84 79.23 Favored 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.945 -2.523 . . . . 0.0 110.952 0.12 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 4.9 mtt180 -83.56 145.38 28.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.392 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 108.93 96.26 2.42 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.418 1.074 . . . . 0.0 110.974 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 97.43 1.08 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.609 1.847 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 23.9 mtp180 60.75 123.15 0.02 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 62.27 5.82 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.556 1.819 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.3 mt-30 -128.02 151.34 49.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.277 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 6.9 t -60.1 121.67 12.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.39 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 66.6 m -125.7 172.18 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 110.055 179.895 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 58.55 165.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 116.59 7.766 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 C1'-O4'-C4' 115.701 6.779 . 0.0 OUTLIER '7D dist 6p' 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.579 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.092 1 O4'-C4'-C3' 91.4 -10.072 . 0.0 OUTLIER '7D dist 6g' 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.923 2 C1'-O4'-C4' 117.227 8.474 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.961 -9.67 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.543 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.995 3 O4'-C4'-C3' 91.141 -10.257 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 1.2 m -136.43 86.47 2.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.393 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 34.1 m -109.96 64.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.2 m -125.37 156.54 34.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.3 t -168.14 154.16 7.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.969 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -179.27 140.17 4.24 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.423 1.077 . . . . 0.0 111.052 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -164.41 119.61 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.43 0.724 . . . . 0.0 110.334 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.4 mttt -46.36 152.46 0.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.13 -59.61 2.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.283 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 51.57 97.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.3 mtt180 -157.23 140.11 15.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -122.26 -60.72 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.265 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.33 148.35 9.36 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.456 1.098 . . . . 0.0 111.046 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -55.54 -92.34 0.01 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -151.56 61.82 0.88 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.593 0.82 . . . . 0.0 110.272 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 42.82 92.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.554 1.158 . . . . 0.0 110.362 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.66 93.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.571 1.17 . . . . 0.0 110.279 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 26.8 mtt85 -125.82 55.23 1.46 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.1 . . . . 0.0 110.365 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.1 t 44.46 60.51 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.08 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 38.89 41.93 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.5 104.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.355 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.466 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 2.4 m-20 -84.35 153.86 23.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.572 1.17 . . . . 0.0 109.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.4 -6.45 14.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -127.36 29.02 5.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.403 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 0.1 OUTLIER -115.08 174.29 6.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.4 t -107.23 130.0 54.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 108.256 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.85 34.37 1.36 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.396 1.06 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 42' ' ' LYS . 12.7 t80 -131.74 -63.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.15 . . . . 0.0 111.023 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.514 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.2 p -100.69 -9.3 21.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 108.326 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.421 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 77.14 21.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.539 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.4 tp10 -81.91 135.12 35.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.403 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 3.9 ttpp -93.08 118.47 31.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -51.55 0.67 Allowed Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.592 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -108.86 167.94 9.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 0.787 . . . . 0.0 109.577 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.9 m95 -102.95 161.5 13.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.047 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.421 ' CB ' " H1'" ' B' ' 307' ' ' ' C' . . . -58.4 -36.99 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 61.4 mmtt -63.6 -12.88 36.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 109.237 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -132.47 33.13 3.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.592 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -72.14 125.85 91.35 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 0.0 108.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.0 0.6 8.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.12 -18.95 17.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.568 ' HB3' ' CE2' ' A' ' 28' ' ' TYR . 2.0 ptmt -105.99 153.81 39.92 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.26 33.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.529 1.805 . . . . 0.0 110.985 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 6.3 ttm180 -44.59 120.5 2.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 110.304 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -128.62 -178.84 15.56 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.425 1.078 . . . . 0.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -175.7 16.58 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 121.018 -2.492 . . . . 0.0 110.973 0.061 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 59.35 156.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 178.05 -143.91 6.25 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.526 1.141 . . . . 0.0 111.072 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 118.78 5.38 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.478 1.778 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.6 mtp85 -117.59 124.75 28.64 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.574 1.171 . . . . 0.0 110.307 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 177.79 8.09 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.556 1.819 . . . . 0.0 111.076 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -133.16 -59.72 0.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.8 m -52.85 113.51 1.11 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.461 1.101 . . . . 0.0 110.408 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.5 t -171.6 123.44 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.91 171.6 11.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.894 1 C1'-O4'-C4' 114.23 5.144 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 O4'-C4'-C3' 91.77 -9.807 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.542 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.42 -2.736 2 O4'-C4'-C3' 92.931 -8.978 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 008 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.542 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.924 2 C1'-O4'-C4' 117.376 8.64 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 O4'-C4'-C3' 92.514 -9.276 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.466 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.978 2 O4'-C4'-C3' 91.081 -10.3 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 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 -0.329 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.0 t -114.78 147.83 39.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.369 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 65.2 t -151.06 137.94 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 109.336 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.9 p -168.14 141.49 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.8 p 174.95 134.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.021 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -173.12 154.18 19.93 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -141.72 165.97 26.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 0.774 . . . . 0.0 110.32 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.18 146.5 8.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -149.03 141.65 24.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -44.78 133.17 6.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.2 ptt180 -85.97 -15.45 41.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.37 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 178.85 156.57 0.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -92.13 -112.17 1.9 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 0.0 110.936 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 127.73 -110.69 1.2 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 64.24 106.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 0.751 . . . . 0.0 110.3 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -163.08 -55.59 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 0.0 110.31 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.48 -19.9 23.32 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 42.69 60.34 2.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.236 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.438 ' O ' ' C ' ' A' ' 20' ' ' GLN . 42.1 p 43.65 61.32 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.996 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.438 ' C ' ' O ' ' A' ' 19' ' ' SER . 13.2 pm0 35.46 43.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.433 HD12 ' CB ' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -45.09 101.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.241 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.458 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -67.16 145.05 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.261 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.452 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 21.2 mmm180 -66.32 -7.65 20.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 1.172 . . . . 0.0 110.274 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -125.92 28.2 6.18 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.43 1.082 . . . . 0.0 109.274 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -115.84 -176.87 3.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.411 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 44.6 t -116.03 127.86 55.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 108.292 -179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.447 ' HB1' ' C6 ' ' B' ' 309' ' ' ' G' . . . -95.05 34.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.401 ' HE1' ' C5 ' ' B' ' 307' ' ' ' C' . 8.6 t80 -129.99 -61.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -97.19 -24.84 15.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 108.307 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.3 mmpt? 92.77 25.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.481 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 5.4 tm-20 -86.27 166.22 15.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.481 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -122.71 122.23 38.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.33 -41.32 1.47 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.578 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -115.47 164.4 14.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.735 . . . . 0.0 109.631 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -101.3 160.08 14.72 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.411 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -58.81 -36.72 74.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' HD3' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -66.19 -10.11 38.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.3 27.16 4.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.578 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.9 t -64.92 126.38 91.01 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 0.0 108.326 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.483 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.01 0.52 8.81 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 110.951 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.69 -20.23 19.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.9 mtmt -55.04 108.79 1.26 Allowed Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 126.23 9.83 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.045 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 46.37 95.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.434 1.084 . . . . 0.0 110.319 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -178.33 175.79 47.63 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.492 1.12 . . . . 0.0 111.044 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 143.02 76.49 Favored 'Cis proline' 0 C--N 1.359 1.124 0 C-N-CA 121.023 -2.49 . . . . 0.0 110.969 0.068 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.23 162.29 0.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -66.99 112.51 4.92 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.601 1.188 . . . . 0.0 110.994 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 131.83 14.7 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.583 1.833 . . . . 0.0 111.026 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -169.66 84.08 0.61 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.273 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -42.68 0.48 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.495 1.787 . . . . 0.0 111.037 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -109.1 170.39 8.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.496 ' O ' ' CG2' ' A' ' 53' ' ' THR . 12.9 t -114.23 61.41 0.67 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.3 m -125.78 129.93 50.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 110.077 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 5.1 mp -69.96 123.15 20.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.328 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.7 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 -179.953 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . 0.478 ' O2 ' " O4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 C1'-O4'-C4' 115.537 6.596 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.019 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.518 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.423 -2.515 2 O4'-C4'-C3' 92.827 -9.052 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 009 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.518 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 C1'-O4'-C4' 116.995 8.217 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.949 2 O4'-C4'-C3' 92.156 -9.532 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.458 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.945 3 O4'-C4'-C3' 90.555 -10.675 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.299 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 21.2 m 53.07 94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.441 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 21.6 m -123.76 131.99 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 6.9 p -46.98 135.79 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.427 1.079 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 74.0 m -90.2 125.09 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.03 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 180.0 88.92 0.07 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.499 1.124 . . . . 0.0 111.076 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -92.65 140.43 29.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 0.749 . . . . 0.0 110.321 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -56.51 140.89 44.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.96 -44.17 66.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . 0.449 ' OD2' ' N ' ' A' ' 11' ' ' ARG . 3.1 t70 59.71 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.449 ' N ' ' OD2' ' A' ' 10' ' ' ASP . 9.9 ttp180 -112.89 135.24 53.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.3 pm0 -156.49 60.85 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.262 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -102.2 130.51 10.26 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 99.89 60.39 0.84 Allowed Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -141.09 135.41 30.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 0.734 . . . . 0.0 110.285 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.447 ' O ' ' NH1' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -72.64 132.56 43.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 110.301 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.65 121.8 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.54 ' HG2' ' C5 ' ' B' ' 308' ' ' ' U' . 2.9 mtt85 -83.22 60.44 5.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 62.86 -84.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.033 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -156.28 30.76 0.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.441 HD13 ' CB ' ' A' ' 27' ' ' ALA . 0.6 OUTLIER -42.5 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.311 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.483 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 64.5 m-20 -83.88 156.91 22.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -70.77 0.69 6.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p-10 -132.55 22.3 4.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.321 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.5 mt-30 -118.54 -173.67 2.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.238 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 42.6 t -117.1 158.31 24.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.441 ' CB ' HD13 ' A' ' 21' ' ' LEU . . . -111.4 -28.95 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.363 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.418 ' O ' " O2'" ' B' ' 306' ' ' ' U' . 6.4 t80 -64.85 -60.05 3.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.646 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.7 p -94.48 -40.95 9.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.358 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.646 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.5 mmtt 99.56 31.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.551 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.7 tt0 -90.21 -171.34 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.33 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.403 ' HD3' ' N ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -133.96 125.07 27.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.332 179.918 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.69 -47.62 0.99 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.602 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.4 p-80 -111.62 167.75 10.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.58 0.812 . . . . 0.0 109.543 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -106.59 162.43 13.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 107.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.53 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.85 -38.87 76.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.6 mmtm -63.24 -11.42 21.23 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 1.087 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -134.47 34.68 3.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 109.304 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.602 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -74.98 131.32 79.14 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 108.277 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.422 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.07 0.62 8.71 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.576 1.83 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.441 ' HD3' ' C4 ' ' B' ' 306' ' ' ' U' . 0.3 OUTLIER -99.74 -18.73 17.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.424 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 0.1 OUTLIER -89.58 148.9 41.28 Favored Pre-proline 0 C--N 1.326 -0.435 0 O-C-N 124.4 1.063 . . . . 0.0 109.265 -179.913 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 146.87 33.34 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.411 1.743 . . . . 0.0 111.008 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.81 130.87 34.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.487 1.117 . . . . 0.0 110.261 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -115.3 178.76 17.93 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.587 1.179 . . . . 0.0 111.028 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 -53.61 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 120.996 -2.502 . . . . 0.0 111.043 0.019 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 15.4 ttt180 50.8 88.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.237 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 88.86 155.05 29.6 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.499 1.124 . . . . 0.0 111.018 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.99 43.13 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.502 1.79 . . . . 0.0 111.026 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.44 135.04 22.22 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 147.11 33.11 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.439 1.757 . . . . 0.0 110.923 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 20.1 tt0 -96.22 -58.03 2.18 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.263 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.5 m 60.69 100.41 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.417 1.073 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 4.8 t -56.12 135.14 53.1 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 0.0 110.021 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.2 mp -53.72 -63.45 1.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.9 tp . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 179.916 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.005 1 C1'-O4'-C4' 115.01 6.011 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.915 2 O4'-C4'-C3' 91.839 -9.758 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.441 ' C4 ' ' HD3' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 90.899 -10.429 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.424 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.893 3 C1'-O4'-C4' 116.761 7.957 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.54 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 O4'-C4'-C3' 92.006 -9.639 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.53 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.949 1 O4'-C4'-C3' 90.384 -10.797 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.339 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 11.8 t -102.02 154.27 19.13 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.7 p -131.17 62.42 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.8 p -99.46 134.12 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.8 t -83.36 154.04 24.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.517 1.136 . . . . 0.0 109.953 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 82.05 76.21 1.1 Allowed Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.518 1.136 . . . . 0.0 110.927 179.914 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -162.1 -62.1 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 0.783 . . . . 0.0 110.251 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 165.41 4.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 69.54 75.35 0.23 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 59.0 t0 -133.21 84.96 2.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -171.63 146.28 2.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.7 tp60 -120.19 84.44 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 159.76 65.81 0.01 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.5 1.125 . . . . 0.0 110.948 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 69.2 91.37 0.07 OUTLIER Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.959 -0.857 . . . . 0.0 110.959 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.42 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 1.6 tm-20 -175.99 108.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 110.303 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.407 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.3 OUTLIER -144.69 82.96 1.69 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.937 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.407 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 0.3 OUTLIER 78.01 -62.59 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.581 1.176 . . . . 0.0 110.293 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.441 ' HG2' ' CD1' ' A' ' 21' ' ' LEU . 7.9 ttm180 70.97 34.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.4 p 42.42 52.47 4.7 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 109.972 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 mp0 41.84 49.19 3.93 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.441 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.5 OUTLIER -58.12 159.13 6.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.509 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 4.5 t0 -129.3 150.69 50.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.262 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.82 -6.09 14.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -131.92 27.16 4.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.406 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 5.0 mt-30 -119.65 -173.59 2.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.438 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 35.4 t -111.78 149.98 30.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.258 -179.883 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.598 ' HB3' ' C6 ' ' B' ' 309' ' ' ' G' . . . -108.8 22.45 15.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 3.2 t80 -129.27 -59.54 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.59 ' O ' ' HB2' ' A' ' 30' ' ' LYS . 28.5 p -94.26 -30.11 14.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.59 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 17.2 mmtm 90.13 28.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.463 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 9.6 tt0 -85.18 171.23 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.315 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 13.6 pttm -124.15 121.77 36.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.97 -45.29 1.13 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.587 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.5 p-80 -111.27 161.63 15.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 0.736 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.3 m95 -102.43 166.04 10.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 108.04 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.543 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.33 -39.14 75.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.557 1.161 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.4 mmtm -64.87 -10.96 32.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.13 30.97 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.587 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.6 t -72.31 119.69 76.26 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.305 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.541 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 -0.04 9.5 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.462 1.77 . . . . 0.0 111.006 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.87 -17.5 33.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.484 ' HD3' ' C4 ' ' B' ' 307' ' ' ' C' . 6.4 mtmt -62.04 111.49 4.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 171.87 17.45 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.455 1.766 . . . . 0.0 111.044 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.35 121.72 43.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.291 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 113.01 175.77 19.43 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.466 1.103 . . . . 0.0 111.016 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 158.99 98.66 Favored 'Cis proline' 0 C--N 1.36 1.147 0 C-N-CA 121.026 -2.489 . . . . 0.0 111.012 -0.065 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 153.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 110.265 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -93.41 -145.44 17.31 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.97 7.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.542 1.812 . . . . 0.0 111.049 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -146.56 142.16 17.05 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 96.43 1.02 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.489 1.784 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 53' ' ' THR . 7.3 mt-30 -157.48 -60.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.255 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.402 ' C ' ' O ' ' A' ' 52' ' ' GLN . 67.7 p 38.72 71.89 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.444 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -44.56 148.78 0.45 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.078 . . . . 0.0 109.994 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.88 -66.01 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.3 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 C1'-O4'-C4' 115.305 6.338 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 C1'-O4'-C4' 116.897 8.108 . 0.01 2z . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.014 2 O4'-C4'-C3' 92.225 -9.482 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.484 ' C4 ' ' HD3' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.041 2 C1'-O4'-C4' 117.265 8.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.416 ' O4 ' ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.954 0 C3'-C2'-O2' 102.741 -3.641 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.598 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 116.771 7.967 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 67.1 p -129.86 143.55 50.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 110.415 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 73.3 t -69.6 141.33 17.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.433 1.083 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.6 p -120.24 138.68 49.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.28 161.83 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.977 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -160.59 -150.49 5.9 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.492 1.12 . . . . 0.0 111.045 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 18.6 pt20 -127.66 164.15 22.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 0.751 . . . . 0.0 110.305 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 12.6 mttt -105.41 124.3 49.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -155.45 114.22 3.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -58.53 112.53 1.63 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.566 1.167 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.9 tpt180 -167.6 86.03 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -109.03 -59.11 1.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.43 -104.11 0.11 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.48 1.113 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -148.74 60.34 0.45 Allowed Glycine 0 CA--C 1.531 1.056 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 40.15 81.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 0.79 . . . . 0.0 110.337 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -170.02 140.67 2.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.33 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -178.21 77.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.285 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.565 ' HG2' ' C2 ' ' B' ' 308' ' ' ' U' . 4.7 mtt85 38.91 41.58 0.55 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 66.26 -72.74 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 110.014 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 18' ' ' ARG . 1.3 tt0 -161.91 28.03 0.12 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.571 1.169 . . . . 0.0 110.337 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.428 ' HB2' ' CB ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -50.61 115.4 1.46 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 1.5 t70 -87.53 154.5 20.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.451 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.1 OUTLIER -66.54 -6.75 16.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.248 -179.937 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -128.33 28.46 5.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.138 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.4 OUTLIER -114.78 -175.71 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.551 1.157 . . . . 0.0 110.32 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -111.17 146.16 37.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.281 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -112.46 29.73 7.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 16.4 t80 -131.6 -62.85 0.85 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 111.049 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.452 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -91.09 -19.9 22.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 108.339 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.452 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.44 23.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.477 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 26.4 tt0 -85.46 168.51 14.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG3' ' A' ' 25' ' ' GLN . 12.7 tttt -127.24 126.35 42.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.21 -31.17 3.2 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.4 p-80 -124.95 164.57 19.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 0.742 . . . . 0.0 109.621 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -99.92 159.5 15.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 108.062 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.525 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -55.42 -45.8 76.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -14.33 38.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -120.74 20.73 11.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.1 t -68.09 132.22 91.99 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 1.19 8.03 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.468 1.773 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.0 tttp -91.65 -22.06 20.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.506 ' NZ ' ' C2 ' ' B' ' 307' ' ' ' C' . 7.2 mmtp -41.52 101.26 0.24 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.958 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.26 5.66 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.49 1.784 . . . . 0.0 111.044 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -119.83 129.71 54.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 72.84 175.99 29.38 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.411 1.07 . . . . 0.0 111.042 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -42.92 0.75 Allowed 'Cis proline' 0 C--N 1.36 1.14 0 C-N-CA 121.016 -2.493 . . . . 0.0 111.08 -0.044 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -111.47 148.92 32.11 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.482 1.114 . . . . 0.0 110.267 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -145.42 97.32 0.19 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 141.99 27.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.504 1.792 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 6.0 ttp180 65.28 95.03 0.05 OUTLIER Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 175.67 10.92 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.469 1.773 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -45.49 -58.54 3.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 18.4 m -64.92 140.27 58.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -176.3 -57.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.941 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -104.43 -61.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.8 mm? . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 179.938 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . 0.546 " C1'" " O5'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 O4'--C4' 1.494 3.387 3 O4'-C4'-C3' 91.876 -9.731 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.951 2 C1'-O4'-C4' 116.071 7.19 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.605 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 O4'-C4'-C3' 92.202 -9.499 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.506 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.319 8.577 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.565 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.394 -10.076 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.525 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.954 1 O4'-C4'-C3' 90.959 -10.387 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.3 m -144.75 143.75 30.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 110.438 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 13.5 p -144.51 127.02 10.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.577 1.173 . . . . 0.0 109.25 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.7 p -168.58 123.32 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.7 t -178.11 142.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.036 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.55 -147.68 6.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -168.66 147.84 4.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 0.757 . . . . 0.0 110.318 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -85.41 -63.55 1.31 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.102 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 44.76 79.81 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -121.54 89.02 3.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 tpt180 -165.87 127.81 1.95 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 pt20 -169.59 134.41 1.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.336 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -82.17 -165.38 35.97 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.432 1.082 . . . . 0.0 111.027 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 152.09 -179.52 28.58 Favored Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 55.54 58.82 4.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 110.294 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -178.9 -56.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 110.282 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.76 46.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 110.351 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.0 OUTLIER 41.37 50.09 3.51 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.567 1.167 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 63.36 -78.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.059 -179.92 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.9 OUTLIER -165.22 33.1 0.06 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.355 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -40.39 100.03 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.425 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -77.08 155.81 32.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.22 -7.49 13.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -129.75 32.09 4.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.32 -176.95 3.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.431 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -113.17 138.61 49.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.31 27.79 6.45 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.616 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 5.5 t80 -128.47 -66.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.6 p -95.25 -16.99 22.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 108.286 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.448 ' NZ ' ' O4 ' ' B' ' 308' ' ' ' U' . 0.8 OUTLIER 84.62 19.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.562 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 8.4 tp10 -72.61 153.49 41.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 2.2 ttpm? -110.34 117.02 32.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.45 -46.24 1.02 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.98 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 8.1 p-80 -110.86 169.28 8.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 0.782 . . . . 0.0 109.592 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . 0.419 ' CE2' ' N2 ' ' B' ' 309' ' ' ' G' . 6.2 m95 -107.06 165.29 11.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 107.951 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.424 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.41 -42.31 82.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.39 -11.01 49.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -126.85 23.65 6.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.508 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -72.84 130.39 85.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 1.07 8.1 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.418 1.746 . . . . 0.0 111.049 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -85.52 -21.13 28.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.414 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 19.4 mttt -45.22 103.67 0.35 Allowed Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 77.74 3.07 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.474 1.776 . . . . 0.0 110.942 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -146.61 82.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 110.276 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 139.6 176.5 14.91 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 127.84 15.21 Favored 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 121.01 -2.496 . . . . 0.0 111.011 -0.011 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . 0.408 ' HB2' ' NH1' ' A' ' 47' ' ' ARG . 5.1 ttm105 64.64 147.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 110.247 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -103.83 176.01 23.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.557 1.16 . . . . 0.0 110.981 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 153.18 41.35 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.393 1.733 . . . . 0.0 110.976 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -120.02 148.83 47.7 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.92 25.99 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.488 1.783 . . . . 0.0 111.022 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 38.8 mm-40 64.24 111.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 110.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.8 t -62.51 141.31 58.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.43 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.85 107.72 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 110.022 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -106.11 -64.45 1.16 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.601 1.188 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . 0.547 " C5'" " O2'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 O4'--C4' 1.496 3.62 3 O4'-C4'-C3' 90.309 -10.85 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.049 -9.608 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.616 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.924 2 O4'-C4'-C3' 92.191 -9.507 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.565 ' OP2' ' CE2' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 C1'-O4'-C4' 117.209 8.454 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.499 ' OP2' " C2'" ' B' ' 307' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.008 2 O4'-C4'-C3' 91.361 -10.099 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.425 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.888 2 O4'-C4'-C3' 93.397 -8.645 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.5 m -88.52 140.49 29.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.398 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.5 p -73.33 146.71 10.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.2 p -163.18 62.37 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -161.31 170.3 20.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.978 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.47 -179.02 24.97 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.46 1.1 . . . . 0.0 111.078 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -155.02 124.45 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 0.759 . . . . 0.0 110.278 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -142.82 118.76 10.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 157.73 41.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 110.237 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -116.43 164.13 15.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.268 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.1 ttt180 -128.39 152.01 48.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.24 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.3 pp0? -94.39 123.8 38.02 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.103 . . . . 0.0 110.272 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.67 -92.78 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 110.994 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.53 96.45 0.1 Allowed Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -137.2 144.77 43.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.564 0.802 . . . . 0.0 110.272 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.39 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.285 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 ttt-85 -85.24 133.35 34.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HD2' ' C6 ' ' B' ' 308' ' ' ' U' . 35.4 mmt-85 -105.71 47.62 0.87 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.263 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 44.7 50.58 8.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.16 . . . . 0.0 109.981 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 43.59 46.43 6.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.435 HD21 ' C2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -49.6 104.32 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.57 1.169 . . . . 0.0 109.291 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.496 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER -80.1 161.64 25.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.71 -6.04 14.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 110.234 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.14 28.34 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.496 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.79 119.53 35.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.367 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.415 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 38.9 t -52.94 143.86 16.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.581 ' HB1' ' C6 ' ' B' ' 309' ' ' ' G' . . . -104.67 23.88 12.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.578 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 4.0 t80 -128.6 -65.25 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.94 -27.44 20.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 108.366 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.14 27.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.481 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.3 mt-10 -96.79 123.09 40.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.73 126.83 31.25 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.596 1.185 . . . . 0.0 109.33 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.76 -42.33 1.11 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.477 1.111 . . . . 0.0 110.934 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.632 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.7 p-80 -121.26 175.71 5.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 0.745 . . . . 0.0 109.64 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -107.13 163.53 12.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.517 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.26 -39.81 80.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.56 -7.85 36.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.466 1.104 . . . . 0.0 109.35 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.13 23.29 6.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 109.332 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.632 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.39 124.15 87.39 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.368 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.564 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.0 Cg_endo -75.11 0.16 9.28 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.524 1.802 . . . . 0.0 110.956 -179.899 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -20.44 23.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.427 ' NZ ' ' C2 ' ' B' ' 307' ' ' ' C' . 2.0 mttt -53.71 108.27 1.07 Allowed Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.442 1.089 . . . . 0.0 109.341 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -63.77 0.03 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.5 ptp180 -179.78 155.6 0.64 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 110.316 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 64.97 -178.87 8.77 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.5 1.125 . . . . 0.0 111.048 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.42 80.52 Favored 'Cis proline' 0 C--N 1.359 1.096 0 C-N-CA 121.076 -2.468 . . . . 0.0 111.001 -0.004 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.42 129.77 37.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.102 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -97.22 156.77 20.88 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.418 1.074 . . . . 0.0 111.015 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 166.67 28.73 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.485 1.782 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -139.13 141.31 29.28 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 56.11 4.18 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.483 1.781 . . . . 0.0 110.951 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -156.92 90.05 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.333 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 46.2 p -87.21 -57.5 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -161.09 165.4 29.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.972 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.9 tt -128.84 104.53 7.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.309 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.919 3 O4'-C4'-C3' 91.218 -10.201 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 C1'-O4'-C4' 116.708 7.897 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.578 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.045 1 O4'-C4'-C3' 91.519 -9.986 . 0.01 6g . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.427 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.991 2 C1'-O4'-C4' 116.903 8.114 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.559 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.505 -1.86 2 O4'-C4'-C3' 92.129 -9.551 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.581 ' C6 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.943 3 O4'-C4'-C3' 90.962 -10.384 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.341 -0.614 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.1 m -90.64 102.55 15.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 110.386 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 13.4 p -52.5 143.23 4.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -89.76 145.68 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.1 p -122.37 163.53 19.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.057 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -125.33 -158.56 10.03 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.404 1.065 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -175.69 161.78 2.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.471 0.748 . . . . 0.0 110.337 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.1 mttp -165.12 82.01 0.36 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.421 1.076 . . . . 0.0 109.286 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.6 mt-30 -119.3 136.1 54.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -73.17 161.2 30.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.37 107.93 19.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.24 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -68.15 158.03 34.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 110.289 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -134.82 173.77 21.39 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.595 1.185 . . . . 0.0 111.04 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -149.64 169.71 29.84 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' O2 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -60.06 154.71 18.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.318 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -92.66 103.89 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.43 1.081 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 -177.64 71.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.277 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.576 ' HA ' ' C4 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -88.18 56.87 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.546 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.2 OUTLIER -40.2 116.05 0.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 110.018 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.546 ' C ' ' O ' ' A' ' 19' ' ' SER . 4.2 mp0 26.63 55.27 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.28 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.513 ' CD2' ' C ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -71.69 85.87 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.378 179.879 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.488 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -47.51 148.06 1.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 109.348 179.943 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.433 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 3.6 mmm180 -70.29 -3.61 18.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 110.333 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -129.72 17.76 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.926 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.458 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.3 tt0 -117.25 122.97 45.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.416 1.073 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.466 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 23.4 t -46.51 154.87 0.26 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 108.237 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.586 ' HB2' ' C6 ' ' B' ' 309' ' ' ' G' . . . -111.96 -18.66 12.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.269 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.47 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 3.3 t80 -77.89 -59.16 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.955 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.613 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.6 p -96.51 -37.19 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 108.303 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.613 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 97.75 28.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.323 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -94.04 121.56 35.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.458 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 2.5 ttmt -74.02 125.03 27.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.9 -55.18 0.65 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 111.056 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.0 p-80 -107.43 159.42 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.566 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -95.05 165.9 12.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 107.992 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.558 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.53 -38.89 78.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.77 -10.25 45.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -125.5 23.75 7.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 33.4 t -73.38 130.24 84.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 108.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 0.3 9.08 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.506 1.793 . . . . 0.0 110.963 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.526 ' HD3' ' C4 ' ' B' ' 306' ' ' ' U' . 0.1 OUTLIER -91.19 -21.03 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.616 1.197 . . . . 0.0 109.305 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -42.82 102.13 0.27 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -50.89 0.12 Allowed 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.495 1.787 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.66 140.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -50.08 178.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.504 1.128 . . . . 0.0 110.992 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 178.12 36.07 Favored 'Cis proline' 0 C--N 1.361 1.188 0 C-N-CA 120.991 -2.504 . . . . 0.0 110.959 0.061 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 7.4 ttp180 71.39 154.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 121.54 80.69 0.58 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -169.19 0.6 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.559 1.821 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -140.36 83.27 15.51 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.24 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -178.64 4.32 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.438 1.757 . . . . 0.0 110.984 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 54' ' ' SER . 29.0 mt-30 61.09 61.93 1.5 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.9 m 63.57 -77.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.385 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' GLN . 12.8 t -173.02 -59.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.4 tp -140.67 94.66 2.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.343 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.892 2 C1'-O4'-C4' 115.349 6.387 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . 0.439 ' N3 ' " O5'" ' B' ' 305' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.977 2 C1'-O4'-C4' 116.195 7.328 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.563 ' C2 ' ' HA ' ' A' ' 29' ' ' CYS . . . . . . . . 0 C3'--C2' 1.503 -1.983 1 O4'-C4'-C3' 91.493 -10.005 . 0.0 OUTLIER '7D dist 4g' 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.045 2 C1'-O4'-C4' 116.771 7.968 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.576 ' C4 ' ' HA ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.938 3 O4'-C4'-C3' 91.098 -10.287 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 015 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.586 ' C6 ' ' HB2' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.091 1 O4'-C4'-C3' 91.074 -10.304 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.299 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.4 t -100.15 146.67 26.55 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.513 1.133 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.6 p -127.59 63.06 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.295 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -107.62 141.17 23.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.561 1.163 . . . . 0.0 109.387 179.919 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -157.95 146.44 19.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 129.37 126.5 2.85 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.428 1.08 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 178.7 98.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 0.773 . . . . 0.0 110.304 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.83 165.06 12.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -135.51 156.12 49.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -160.47 163.67 32.77 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.614 1.196 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.57 127.61 53.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 110.343 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -146.74 125.2 12.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 110.249 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -80.68 145.84 26.58 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.546 1.154 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.5 125.5 6.98 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 110.952 -0.859 . . . . 0.0 110.952 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.45 144.71 27.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.408 0.71 . . . . 0.0 110.378 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.42 141.14 51.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.64 151.78 4.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.244 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.448 ' CG ' HD13 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -133.51 48.94 2.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 110.391 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 20' ' ' GLN . 43.9 m -48.56 119.19 2.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.994 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.455 ' O ' ' NE2' ' A' ' 25' ' ' GLN . 33.9 mt-30 38.24 46.9 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.448 HD13 ' CG ' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -84.34 94.48 8.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.369 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.406 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -71.97 148.83 45.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.265 -179.95 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 1.7 mmt180 -65.38 -9.47 25.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.243 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.02 29.44 5.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.455 ' NE2' ' O ' ' A' ' 20' ' ' GLN . 0.1 OUTLIER -109.58 -177.38 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.338 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.429 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.4 t -116.61 126.11 52.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 108.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.495 ' HB1' ' C6 ' ' B' ' 309' ' ' ' G' . . . -93.25 32.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.238 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 14.6 t80 -130.04 -63.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 111.0 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -97.83 -11.17 23.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 108.27 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.3 21.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 21.4 tp10 -80.45 157.24 26.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.443 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -116.3 120.48 39.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.932 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.27 -42.67 1.28 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.436 1.085 . . . . 0.0 111.021 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.539 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.5 p-80 -115.22 164.75 13.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.452 0.737 . . . . 0.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.44 157.73 16.22 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.489 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.73 -36.61 74.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 39.1 mmtt -64.31 -12.03 37.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.42 31.53 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.252 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.539 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.4 t -69.82 132.38 88.86 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 108.288 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 1.36 7.8 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.521 1.801 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -107.08 -16.2 14.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.413 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 0.0 OUTLIER -104.16 148.77 36.44 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 179.971 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.446 ' O ' ' N ' ' A' ' 45' ' ' GLY . 18.0 Cg_endo -75.15 106.38 2.26 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.488 1.783 . . . . 0.0 110.974 -179.925 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.24 92.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 43' ' ' PRO . . . -174.72 -178.35 44.53 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 -66.96 0.03 OUTLIER 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 120.981 -2.508 . . . . 0.0 111.026 -0.013 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER 178.13 91.98 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 111.12 179.84 20.13 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 0.0 111.025 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 177.12 9.0 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.554 1.818 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.75 148.61 82.49 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -55.31 0.08 OUTLIER 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.442 1.759 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -144.88 145.0 31.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.252 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.5 m -70.02 106.01 3.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.437 1.086 . . . . 0.0 110.408 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 8.0 t -123.79 130.09 52.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -109.92 69.92 0.71 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.43 1.081 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 109.387 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.881 1 C1'-O4'-C4' 114.848 5.831 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.926 2 C1'-O4'-C4' 116.203 7.336 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 O4'--C4' 1.42 -2.733 2 O4'-C4'-C3' 92.961 -8.957 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 016 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.548 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 O4'-C4'-C3' 93.298 -8.716 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.052 2 O4'-C4'-C3' 92.059 -9.601 . 0.016 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.495 ' C6 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.986 2 O4'-C4'-C3' 90.068 -11.023 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.31 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 11.0 t -95.96 144.22 26.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.437 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.3 p -172.71 140.28 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.7 p -165.67 143.59 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.7 t 170.58 134.42 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.968 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -152.2 122.11 1.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.483 1.114 . . . . 0.0 110.979 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -164.5 147.41 8.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 0.786 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.41 141.13 23.56 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.0 tp60 -129.26 96.47 4.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.3 135.35 47.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.92 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.4 ttt180 -163.78 117.31 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 65.89 102.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.42 1.075 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -152.22 123.7 1.51 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.517 1.136 . . . . 0.0 111.036 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -145.72 -135.97 2.89 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.418 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -64.1 142.62 58.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 0.783 . . . . 0.0 110.322 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.478 ' CG ' ' O2 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -127.69 171.95 11.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -54.93 -55.75 27.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.267 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.479 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.0 mtt85 56.75 57.33 4.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.467 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -40.23 95.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.578 1.174 . . . . 0.0 110.078 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 32.98 50.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.303 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.9 102.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -66.97 144.89 55.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -5.24 20.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.244 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -125.76 22.13 7.55 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.555 1.159 . . . . 0.0 109.369 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.447 ' CG ' ' HG2' ' A' ' 32' ' ' LYS . 8.6 mt-30 -110.09 175.26 5.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.424 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 48.7 t -106.2 134.51 49.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 108.23 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.1 25.73 3.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.387 1.054 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 39.1 t80 -128.73 -64.29 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.984 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.8 p -92.97 -32.49 14.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 95.41 26.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tm-20 -84.65 171.36 12.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 4.2 mttt -122.22 124.22 43.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.22 -50.56 0.88 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.59 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 11.6 p-80 -106.45 158.01 17.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 0.763 . . . . 0.0 109.576 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m95 -98.78 166.01 11.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 108.002 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.02 -38.67 76.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.45 ' O ' ' NH2' ' A' ' 44' ' ' ARG . 3.1 mttp -65.21 -10.97 35.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.386 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -131.28 30.36 4.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 0.0 109.369 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.59 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -73.9 124.21 89.97 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.416 1.072 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.588 ' NZ ' ' C5 ' ' B' ' 306' ' ' ' U' . 37.7 ttpt -96.34 -19.46 19.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.415 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 0.0 OUTLIER -102.08 153.26 38.14 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 164.82 32.57 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.465 1.771 . . . . 0.0 111.009 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.45 ' NH2' ' O ' ' A' ' 37' ' ' LYS . 0.1 OUTLIER -95.61 87.5 4.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.71 176.21 6.17 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.479 1.112 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 176.81 41.76 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 120.968 -2.513 . . . . 0.0 111.068 -0.079 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.9 ttt180 -112.46 131.67 55.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -74.17 -149.8 1.74 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.458 1.099 . . . . 0.0 111.049 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 161.18 39.02 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.428 1.752 . . . . 0.0 111.015 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.17 113.75 53.69 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 110.358 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.42 14.55 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.51 1.795 . . . . 0.0 110.987 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -168.58 114.12 0.62 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.445 1.091 . . . . 0.0 110.285 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 56.1 p -41.58 152.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.429 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 47.1 t -121.46 140.53 52.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.005 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 78.36 147.84 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 -179.986 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 O4'-C4'-C3' 91.439 -10.044 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 O4'-C4'-C3' 91.794 -9.79 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.588 ' C5 ' ' NZ ' ' A' ' 41' ' ' LYS . . . . . . . . 0 O4'--C4' 1.42 -2.75 2 O4'-C4'-C3' 92.951 -8.964 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 017 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.494 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 117.309 8.565 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.478 ' O2 ' ' CG ' ' A' ' 16' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 O4'-C4'-C3' 91.267 -10.167 . 0.074 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.496 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.973 3 O4'-C4'-C3' 90.844 -10.469 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 18.4 m -50.82 153.48 1.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.4 p -134.09 141.22 44.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.9 m -132.21 141.61 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.265 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -178.22 149.37 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 130.86 159.5 9.63 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 23.8 tp60 -145.04 153.75 41.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.789 . . . . 0.0 110.302 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.41 170.3 12.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.926 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.35 151.67 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 110.305 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -109.33 161.24 15.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.256 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -97.39 125.05 41.78 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.318 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -120.18 72.12 0.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -135.84 97.48 0.28 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.11 176.87 53.85 Favored Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -98.42 145.51 26.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 0.802 . . . . 0.0 110.255 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.7 ttp85 -157.97 82.29 0.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? 57.2 103.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.573 ' HG2' ' C2 ' ' B' ' 308' ' ' ' U' . 12.7 mtt85 -92.23 36.2 0.99 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.155 . . . . 0.0 110.348 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.431 ' OG ' ' NZ ' ' A' ' 30' ' ' LYS . 2.0 p 48.8 42.92 20.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 41.4 tt0 54.67 41.47 31.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.273 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -44.47 118.67 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.244 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -79.05 149.5 32.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 179.937 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.454 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -68.81 -3.48 12.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -134.42 23.67 3.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.094 . . . . 0.0 109.241 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.471 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 3.6 mt-30 -118.86 122.79 43.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.478 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 17.9 t -46.71 154.12 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.541 ' HB1' ' C6 ' ' B' ' 309' ' ' ' G' . . . -111.62 -15.61 13.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.93 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.534 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 12.9 t80 -82.96 -63.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -91.94 -32.17 15.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 108.262 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.2 ttmt 93.79 24.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.238 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.595 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.9 tt0 -86.32 127.03 34.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.471 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -80.64 122.96 27.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.62 -53.92 0.68 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.531 1.144 . . . . 0.0 111.036 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.601 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 21.5 p-80 -107.69 161.26 15.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.0 m95 -96.97 164.24 12.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 107.961 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.548 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.64 -39.8 77.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.92 -13.32 33.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -127.24 28.95 5.65 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.601 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.5 t -71.98 122.35 87.08 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.464 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.06 0.15 9.28 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.04 -19.37 20.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.344 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.509 ' NZ ' ' C2 ' ' B' ' 307' ' ' ' C' . 0.1 OUTLIER -48.9 149.6 3.13 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.404 ' O ' ' C ' ' A' ' 44' ' ' ARG . 18.5 Cg_endo -74.98 60.18 5.36 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.546 1.814 . . . . 0.0 111.006 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' PRO . 0.1 OUTLIER 38.66 87.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.413 1.071 . . . . 0.0 110.299 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 87.37 -178.32 47.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 0.0 110.927 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.72 0.65 Allowed 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 121.029 -2.488 . . . . 0.0 110.964 0.078 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 62.36 102.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -157.16 170.01 34.33 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 84.85 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.491 1.785 . . . . 0.0 111.003 -179.937 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 -66.68 112.66 10.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 113.66 3.85 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.457 1.767 . . . . 0.0 111.054 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -116.28 138.41 51.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.319 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' THR . . . . . 0.403 HG21 ' N ' ' A' ' 54' ' ' SER . 24.4 m -81.69 147.84 29.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 110.34 -179.882 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.403 ' N ' HG21 ' A' ' 53' ' ' THR . 39.4 m -40.37 -51.85 2.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.026 179.938 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.5 tp 62.68 109.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 109.282 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . 0.55 " C5'" " O2'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 O4'--C4' 1.496 3.579 3 O4'-C4'-C3' 90.328 -10.837 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . 0.439 ' OP1' " C4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.505 -1.862 2 C1'-O4'-C4' 116.571 7.746 OUTLIER-DELTA 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 4 4 . 1 . 018 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.534 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.967 1 O4'-C4'-C3' 91.635 -9.904 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.509 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 117.354 8.616 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.573 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.502 -2.053 3 O4'-C4'-C3' 90.819 -10.487 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 018 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.548 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.015 2 O4'-C4'-C3' 91.628 -9.909 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 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 -0.334 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.3 m -140.47 118.55 11.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.411 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.5 m -131.02 152.97 38.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -140.4 155.71 23.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.364 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 97.6 p -107.59 139.47 42.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.976 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -123.25 164.3 16.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.487 1.117 . . . . 0.0 111.026 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.49 -59.38 1.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 0.797 . . . . 0.0 110.298 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt 62.63 66.53 0.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -172.82 87.43 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -170.45 95.74 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.242 -179.919 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -175.1 104.03 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -149.43 75.6 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.262 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -172.85 -163.73 27.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.521 1.138 . . . . 0.0 111.019 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -155.04 -151.39 5.83 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -111.52 98.56 7.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 0.792 . . . . 0.0 110.278 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.418 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 6.9 mtm-85 -102.15 173.49 6.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -125.74 122.24 35.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -109.83 50.58 0.79 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.285 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.8 m 65.28 -74.58 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.966 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 27.8 pt20 -166.89 30.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 110.285 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.556 HD22 ' C2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -44.88 96.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 2.8 m-20 -73.94 156.61 37.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -67.8 -3.97 11.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -133.09 27.95 4.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.471 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 20.8 mt-30 -115.85 -178.39 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 36.7 t -112.39 147.92 35.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 108.286 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.57 ' HB2' ' C6 ' ' B' ' 309' ' ' ' G' . . . -106.94 19.84 19.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 2.2 t80 -124.14 -64.21 1.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 111.024 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.617 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.2 p -87.35 -36.87 17.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 108.231 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.617 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 96.66 31.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -93.76 175.55 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.468 ' HG2' ' CG ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -125.4 120.36 30.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.99 -46.42 0.88 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.393 1.058 . . . . 0.0 111.045 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.62 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -112.78 173.89 6.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 0.796 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.9 m95 -110.79 166.24 11.19 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.469 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.71 -40.84 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 mmtt -67.94 -7.81 31.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.13 24.97 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.26 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.62 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -70.85 126.03 92.09 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.407 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.05 0.6 8.73 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.999 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -83.73 -19.71 34.71 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.9 mtmt -56.51 109.44 1.69 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 117.42 4.91 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.456 1.766 . . . . 0.0 111.069 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.96 120.34 4.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.612 1.195 . . . . 0.0 110.323 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -56.61 176.56 1.01 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 171.04 70.12 Favored 'Cis proline' 0 C--N 1.361 1.184 0 C-N-CA 121.016 -2.493 . . . . 0.0 111.052 -0.002 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.7 161.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 110.313 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.51 -114.83 1.32 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 150.07 37.9 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.453 1.765 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . 0.444 ' NH1' ' HB2' ' A' ' 50' ' ' ARG . 0.4 OUTLIER 64.31 143.05 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -53.68 0.1 OUTLIER 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 111.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 54.22 80.38 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 110.255 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 8.5 t -112.55 -47.57 3.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.485 179.927 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -134.23 -58.32 0.84 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.941 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 20.8 tp -44.42 138.79 3.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 0.0 109.284 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.2 tt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.961 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.944 3 O4'-C4'-C3' 90.824 -10.483 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 C1'-O4'-C4' 115.409 6.455 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.01 1 O4'-C4'-C3' 90.921 -10.414 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 C1'-O4'-C4' 117.236 8.484 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 O4'-C4'-C3' 91.432 -10.049 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.57 ' C6 ' ' HB2' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.954 3 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 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 -0.33 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 t -68.21 141.88 55.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.32 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 79.5 t -77.03 121.83 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.0 p -113.27 -35.65 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 54.7 p -56.52 124.73 19.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.007 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.63 -143.55 3.78 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.444 1.09 . . . . 0.0 110.991 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.0 tm0? -142.11 115.76 9.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 0.736 . . . . 0.0 110.304 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.92 -73.46 0.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 mm100 -148.48 121.56 8.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -142.1 111.21 6.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -122.19 143.76 49.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 110.29 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.25 167.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.279 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.72 89.73 1.29 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.567 1.167 . . . . 0.0 111.022 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -75.22 169.21 54.72 Favored Glycine 0 CA--C 1.529 0.941 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.6 mt-10 -137.73 107.67 6.33 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.465 0.744 . . . . 0.0 110.296 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -175.84 152.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 110.245 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.19 151.14 0.11 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.463 ' HG2' ' C5 ' ' B' ' 308' ' ' ' U' . 3.6 mtt85 -93.64 50.82 1.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.352 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 t 44.0 -95.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.556 1.16 . . . . 0.0 109.996 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 18' ' ' ARG . 15.3 tp60 -142.65 53.41 1.41 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 110.227 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -51.11 102.42 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -82.78 148.36 27.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.261 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -65.15 -8.95 19.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -124.61 29.94 6.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.217 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 51.1 mt-30 -122.56 175.72 6.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.419 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 49.7 t -100.61 133.91 44.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.292 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.452 ' HB1' ' C6 ' ' B' ' 309' ' ' ' G' . . . -100.14 29.98 4.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 26.1 t80 -127.9 -64.51 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 111.069 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.54 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.06 -20.59 21.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 108.311 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 88.34 22.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.54 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.3 mm-40 -77.56 -175.43 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 15.4 ttpp -139.61 121.88 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.27 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.29 -46.6 1.07 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.575 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.4 p-80 -107.75 159.46 16.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.564 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m95 -97.56 161.25 13.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 107.977 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.455 ' O ' ' CE ' ' A' ' 42' ' ' LYS . . . -58.95 -36.65 75.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -65.15 -11.15 37.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.73 30.23 4.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.575 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.6 t -70.09 131.96 88.59 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.279 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.429 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 1.32 7.85 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -89.08 -21.79 23.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.455 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 27.2 mttt -45.35 103.65 0.35 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.91 -36.82 2.4 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.471 1.774 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.57 114.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.246 179.936 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.89 175.84 14.06 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.52 1.137 . . . . 0.0 111.085 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 133.2 30.32 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.024 -2.49 . . . . 0.0 111.007 0.02 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.22 163.26 40.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.251 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 126.54 146.66 6.61 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.583 1.177 . . . . 0.0 110.997 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 123.55 7.99 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.53 1.805 . . . . 0.0 111.027 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.5 tpp180 -148.45 123.83 5.1 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.105 . . . . 0.0 110.336 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 96.98 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.461 1.769 . . . . 0.0 110.947 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 66.88 116.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 m -93.35 90.07 6.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 70.5 m -75.33 -58.52 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 110.025 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 11.0 mt 67.0 166.83 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.2 tt . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.965 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.91 1 C1'-O4'-C4' 114.212 5.124 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 305' ' ' ' A' . . . . . 0.555 " O2'" " C5'" ' B' ' 305' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.494 3.385 3 O4'-C4'-C3' 91.81 -9.779 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 4 4 . 1 . 020 nuclear orig full ' B' B ' 306' ' ' ' U' . . . . . 0.605 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.876 1 O4'-C4'-C3' 91.27 -10.164 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 307' ' ' ' C' . . . . . 0.4 " O2'" ' OP2' ' B' ' 308' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.943 2 C1'-O4'-C4' 117.28 8.533 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 308' ' ' ' U' . . . . . 0.463 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 O4'-C4'-C3' 91.982 -9.656 . 0.014 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 309' ' ' ' G' . . . . . 0.462 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.917 1 O4'-C4'-C3' 90.347 -10.824 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.7 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.13 -7.68 19.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -129.43 28.73 5.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.7 -175.82 2.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.9 t -115.43 131.49 56.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.292 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.55 33.0 2.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.404 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 24.9 t80 -129.7 -62.48 0.96 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.967 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.9 p -94.95 -22.91 17.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 90.5 24.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.437 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 29.9 tt0 -83.8 166.74 17.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -125.63 120.83 31.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.25 -38.27 1.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 110.987 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 14.7 p80 -117.21 157.25 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 109.601 -179.968 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m95 -93.46 159.49 15.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.002 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.31 -42.17 81.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.87 -11.56 39.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -123.54 17.92 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 39.7 t -64.42 129.69 94.29 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.289 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 1.01 8.25 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.51 1.795 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 31.7 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.411 -0.588 . . . . 0.0 109.411 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -66.94 -5.68 13.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -130.99 28.62 4.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.577 1.173 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 21.4 mt-30 -111.27 178.81 4.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.2 t -111.83 135.18 52.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 108.305 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.41 34.07 2.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.7 t80 -132.98 -63.79 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.8 p -93.17 -23.46 18.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 108.248 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.31 24.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.471 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 10.9 tm-20 -81.54 166.8 19.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.471 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 22.3 ttpp -120.33 107.09 12.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 0.0 109.263 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 152.65 -50.19 0.51 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.538 1.148 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.546 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 44.6 p-80 -109.19 176.1 5.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.627 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m95 -112.49 164.86 12.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 108.023 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ALA . . . . . 0.414 ' HA ' ' HB2' ' A' ' 39' ' ' CYS . . . -58.73 -36.84 74.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.6 mmtm -64.54 -11.24 32.35 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.506 1.129 . . . . 0.0 109.36 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -134.34 33.48 3.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.546 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -74.81 129.05 84.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 108.297 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.448 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.96 0.38 8.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.475 1.776 . . . . 0.0 111.001 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.329 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.428 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.9 t0 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.231 -0.655 . . . . 0.0 109.231 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -7.23 24.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -129.73 25.33 5.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.469 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 1.9 mt-30 -111.51 -176.4 2.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -111.46 134.82 52.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.36 29.44 5.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.238 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -126.39 -63.89 1.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.579 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -89.47 -28.01 19.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 108.251 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.579 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 93.88 27.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.261 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -92.92 177.59 6.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.478 1.111 . . . . 0.0 110.275 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.469 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -133.12 131.94 41.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 124.83 -22.97 6.33 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.0 p-80 -135.23 159.63 40.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 0.76 . . . . 0.0 109.521 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -97.51 159.78 14.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 108.049 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.29 -34.81 72.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -10.05 39.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.58 26.67 4.06 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.469 1.105 . . . . 0.0 109.346 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 46.6 t -63.52 129.52 93.7 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 108.28 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.53 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.82 8.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.8 tttp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.98 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.494 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.76 -5.96 14.08 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.57 1.169 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.19 28.37 3.77 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.494 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.92 119.58 35.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.315 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 39.0 t -53.01 143.86 16.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 108.276 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.7 23.91 12.63 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -128.65 -65.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.418 1.074 . . . . 0.0 111.027 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.95 -27.56 20.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.313 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.24 27.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.479 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.4 mt-10 -96.8 123.15 40.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.25 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.82 126.83 31.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.7 -42.19 1.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.439 1.087 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.5 p-80 -121.38 175.69 6.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 0.795 . . . . 0.0 109.609 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.7 m0 -107.05 163.52 12.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 107.982 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.28 -39.82 80.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.6 -7.75 35.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 109.244 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.18 23.23 6.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.441 1.088 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.41 124.12 87.32 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.561 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.0 0.11 9.31 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.516 1.798 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 17.2 t0 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.4 mmm180 -63.38 -10.6 17.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.085 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.91 32.28 5.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -123.48 177.22 5.74 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.269 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.4 t -108.04 129.89 55.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 108.323 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.23 34.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.8 t80 -130.17 -58.47 1.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.085 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.532 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.6 p -99.97 -20.3 16.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 108.312 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER 89.27 24.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.532 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.2 mm-40 -79.12 -176.68 5.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -139.5 119.83 13.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.55 -46.95 1.04 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.569 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 23.4 p80 -106.15 160.56 15.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.612 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -97.77 160.59 14.22 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.11 -36.49 75.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.21 -11.0 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.132 . . . . 0.0 109.379 179.928 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -131.52 26.29 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.414 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 49.5 t -64.43 127.02 91.77 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.042 . . . . 0.0 108.296 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.569 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.91 0.53 8.75 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.464 1.77 . . . . 0.0 111.039 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.44 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.8 t0 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.66 -6.74 21.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.282 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.18 25.86 5.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.44 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 9.2 mt-30 -109.89 -178.05 3.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.584 1.177 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -112.6 133.54 54.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 108.274 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.11 33.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 6.7 t80 -133.07 -65.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.59 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.5 p -92.83 -12.94 29.83 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.559 1.162 . . . . 0.0 108.252 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.434 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.11 24.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.59 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.5 mm-40 -76.21 -176.34 3.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -140.95 113.35 8.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.222 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.01 -37.24 1.73 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.985 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.583 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 31.5 p80 -118.86 172.69 7.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.574 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -108.49 161.26 15.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 107.997 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -40.25 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.306 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -64.7 -11.55 37.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -131.35 30.19 4.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.446 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 49.5 t -69.87 127.31 92.57 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.583 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 1.02 8.17 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.414 1.744 . . . . 0.0 111.015 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.6 mmm180 -71.42 2.89 4.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -137.0 19.0 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -119.57 122.03 40.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.355 179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 46.6 t -54.41 159.31 2.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.24 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -109.37 -28.7 8.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -69.85 -64.56 0.86 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.652 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -88.25 -45.11 10.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.419 1.074 . . . . 0.0 108.259 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.652 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.0 OUTLIER 101.33 33.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.514 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -105.42 130.08 53.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.88 133.27 40.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.66 -47.71 0.93 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.7 p-80 -119.67 175.41 5.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 0.0 109.624 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.1 m0 -111.07 162.87 14.45 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.067 -1.086 . . . . 0.0 108.067 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.73 -39.48 77.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.411 ' HD2' ' N ' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -65.3 -10.41 32.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.01 29.94 4.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.907 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.4 t -71.13 127.45 91.52 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 108.3 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.5 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.01 0.87 8.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.4 -6.45 14.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -127.36 29.02 5.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.403 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 0.1 OUTLIER -115.08 174.29 6.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.4 t -107.23 130.0 54.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 108.256 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.85 34.37 1.36 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.396 1.06 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.408 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 12.7 t80 -131.74 -63.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.15 . . . . 0.0 111.023 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.514 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.2 p -100.69 -9.3 21.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 108.326 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.422 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 77.14 21.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.514 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 1.4 tp10 -81.91 135.12 35.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.403 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 3.9 ttpp -93.08 118.47 31.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -51.55 0.67 Allowed Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.658 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 30.7 p80 -108.86 167.94 9.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 0.787 . . . . 0.0 109.577 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.9 m95 -102.95 161.5 13.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.047 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.4 -36.99 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 61.4 mmtt -63.6 -12.88 36.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 109.237 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -132.47 33.13 3.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.51 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 49.7 t -72.14 125.85 91.35 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 0.0 108.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.658 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.0 0.6 8.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.2 mmm180 -66.32 -7.65 20.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 1.172 . . . . 0.0 110.274 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -125.92 28.2 6.18 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.43 1.082 . . . . 0.0 109.274 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -115.84 -176.87 3.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -116.03 127.86 55.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 108.292 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.05 34.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.6 t80 -129.99 -61.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -97.19 -24.84 15.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 108.307 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.3 mmpt? 92.77 25.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.481 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 5.4 tm-20 -86.27 166.22 15.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.481 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -122.71 122.23 38.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.33 -41.32 1.47 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CE1' ' HD2' ' A' ' 40' ' ' PRO . 23.5 p80 -115.47 164.4 14.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.735 . . . . 0.0 109.631 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -101.3 160.08 14.72 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.81 -36.72 74.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' HD3' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -66.19 -10.11 38.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.3 27.16 4.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.443 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 47.9 t -64.92 126.38 91.01 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 0.0 108.326 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.573 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.01 0.52 8.81 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 110.951 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -70.77 0.69 6.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p-10 -132.55 22.3 4.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.321 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.5 mt-30 -118.54 -173.67 2.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.238 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 42.6 t -117.1 158.31 24.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.4 -28.95 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.363 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.415 ' HB3' ' SG ' ' A' ' 39' ' ' CYS . 6.4 t80 -64.85 -60.05 3.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.646 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.7 p -94.48 -40.95 9.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.358 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.646 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.5 mmtt 99.56 31.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.553 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.7 tt0 -90.21 -171.34 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.33 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.402 ' HD3' ' N ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -133.96 125.07 27.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.332 179.918 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.69 -47.62 0.99 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.4 p-80 -111.62 167.75 10.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.58 0.812 . . . . 0.0 109.543 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -106.59 162.43 13.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 107.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.85 -38.87 76.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.6 mmtm -63.24 -11.42 21.23 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 1.087 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -134.47 34.68 3.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 109.304 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -74.98 131.32 79.14 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 108.277 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.422 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.07 0.62 8.71 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.576 1.83 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.407 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 4.5 t0 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.82 -6.09 14.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -131.92 27.16 4.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.407 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 5.0 mt-30 -119.65 -173.59 2.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.449 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 35.4 t -111.78 149.98 30.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.258 -179.883 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -108.8 22.45 15.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -129.27 -59.54 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.591 ' O ' ' HB2' ' A' ' 30' ' ' LYS . 28.5 p -94.26 -30.11 14.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.591 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 17.2 mmtm 90.13 28.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.462 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 9.6 tt0 -85.18 171.23 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.315 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 13.6 pttm -124.15 121.77 36.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.97 -45.29 1.13 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.623 ' CE1' ' HD2' ' A' ' 40' ' ' PRO . 17.2 p80 -111.27 161.63 15.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 0.736 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.3 m95 -102.43 166.04 10.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 108.04 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.33 -39.14 75.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.557 1.161 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.4 mmtm -64.87 -10.96 32.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.13 30.97 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.562 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 48.6 t -72.31 119.69 76.26 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.305 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.623 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 -0.04 9.5 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.462 1.77 . . . . 0.0 111.006 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 t70 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.54 -6.75 16.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.248 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -128.33 28.46 5.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.138 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.4 OUTLIER -114.78 -175.71 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.551 1.157 . . . . 0.0 110.32 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -111.17 146.16 37.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.281 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -112.46 29.73 7.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 16.4 t80 -131.6 -62.85 0.85 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 111.049 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.452 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -91.09 -19.9 22.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 108.339 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.452 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.44 23.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.518 ' OE2' ' CD2' ' A' ' 34' ' ' HIS . 26.4 tt0 -85.46 168.51 14.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG3' ' A' ' 25' ' ' GLN . 12.7 tttt -127.24 126.35 42.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.21 -31.17 3.2 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.518 ' CD2' ' OE2' ' A' ' 31' ' ' GLU . 26.1 p80 -124.95 164.57 19.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 0.742 . . . . 0.0 109.621 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -99.92 159.5 15.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 108.062 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -55.42 -45.8 76.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -14.33 38.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -120.74 20.73 11.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.423 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 43.1 t -68.09 132.22 91.99 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 1.19 8.03 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.468 1.773 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.0 tttp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.973 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.237 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.22 -7.49 13.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -129.75 32.09 4.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.32 -176.95 3.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -113.17 138.61 49.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.31 27.79 6.45 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.43 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 5.5 t80 -128.47 -66.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.6 p -95.25 -16.99 22.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 108.286 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 84.62 19.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.492 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 8.4 tp10 -72.61 153.49 41.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 2.2 ttpm? -110.34 117.02 32.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.45 -46.24 1.02 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.98 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.402 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 18.8 p80 -110.86 169.28 8.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 0.782 . . . . 0.0 109.592 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.2 m95 -107.06 165.29 11.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 107.951 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.41 -42.31 82.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.39 -11.01 49.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -126.85 23.65 6.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.402 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 37.8 t -72.84 130.39 85.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 1.07 8.1 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.418 1.746 . . . . 0.0 111.049 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.3 tttm . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.992 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.496 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.71 -6.04 14.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 110.234 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.14 28.34 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.496 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.79 119.53 35.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.367 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 38.9 t -52.94 143.86 16.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.67 23.88 12.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -128.6 -65.25 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 111.021 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.94 -27.44 20.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 108.366 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.14 27.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.3 mt-10 -96.79 123.09 40.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.73 126.83 31.25 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.596 1.185 . . . . 0.0 109.33 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.76 -42.33 1.11 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.477 1.111 . . . . 0.0 110.934 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.7 p-80 -121.26 175.71 5.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 0.745 . . . . 0.0 109.64 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -107.13 163.53 12.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.26 -39.81 80.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.56 -7.85 36.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.466 1.104 . . . . 0.0 109.35 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.13 23.29 6.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 109.332 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.613 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.39 124.15 87.39 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.368 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.564 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.0 Cg_endo -75.11 0.16 9.28 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.524 1.802 . . . . 0.0 110.956 -179.899 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -70.29 -3.61 18.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 110.333 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -129.72 17.76 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.926 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.454 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.3 tt0 -117.25 122.97 45.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.416 1.073 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.477 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 23.4 t -46.51 154.87 0.26 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 108.237 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.96 -18.66 12.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -77.89 -59.16 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.955 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.613 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.6 p -96.51 -37.19 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 108.303 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.613 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 97.75 28.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.323 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.486 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -94.04 121.56 35.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.454 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 2.5 ttmt -74.02 125.03 27.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.9 -55.18 0.65 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 111.056 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.556 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.0 p-80 -107.43 159.42 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.566 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -95.05 165.9 12.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 107.992 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.53 -38.89 78.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.77 -10.25 45.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -125.5 23.75 7.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.556 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 33.4 t -73.38 130.24 84.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 108.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 39' ' ' CYS . 18.3 Cg_endo -75.01 0.3 9.08 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.506 1.793 . . . . 0.0 110.963 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.616 1.197 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -65.38 -9.47 25.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.243 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.02 29.44 5.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.58 -177.38 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.338 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.4 t -116.61 126.11 52.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 108.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -93.25 32.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.43 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 14.6 t80 -130.04 -63.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 111.0 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -97.83 -11.17 23.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 108.27 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.3 21.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 21.4 tp10 -80.45 157.24 26.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -116.3 120.48 39.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.932 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.27 -42.67 1.28 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.436 1.085 . . . . 0.0 111.021 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.518 ' CE1' ' HD3' ' A' ' 40' ' ' PRO . 27.9 p80 -115.22 164.75 13.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.452 0.737 . . . . 0.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.44 157.73 16.22 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.73 -36.61 74.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 39.1 mmtt -64.31 -12.03 37.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.42 31.53 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.252 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.415 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 48.4 t -69.82 132.38 88.86 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 108.288 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.518 ' HD3' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.97 1.36 7.8 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.521 1.801 . . . . 0.0 110.979 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.343 -179.989 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.437 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -5.24 20.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.244 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -125.76 22.13 7.55 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.555 1.159 . . . . 0.0 109.369 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.446 ' CG ' ' HG2' ' A' ' 32' ' ' LYS . 8.6 mt-30 -110.09 175.26 5.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.437 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 48.7 t -106.2 134.51 49.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 108.23 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.1 25.73 3.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.387 1.054 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.402 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 39.1 t80 -128.73 -64.29 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.8 p -92.97 -32.49 14.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 95.41 26.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tm-20 -84.65 171.36 12.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 4.2 mttt -122.22 124.22 43.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.22 -50.56 0.88 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.515 ' CE1' ' HD2' ' A' ' 40' ' ' PRO . 19.5 p80 -106.45 158.01 17.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 0.763 . . . . 0.0 109.576 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m95 -98.78 166.01 11.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 108.002 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.02 -38.67 76.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mttp -65.21 -10.97 35.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.386 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -131.28 30.36 4.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 0.0 109.369 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.5 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 49.7 t -73.9 124.21 89.97 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.416 1.072 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.515 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.99 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 37.7 ttpt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 -179.985 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.317 -0.624 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -68.81 -3.48 12.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -134.42 23.67 3.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.094 . . . . 0.0 109.241 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 3.6 mt-30 -118.86 122.79 43.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.489 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 17.9 t -46.71 154.12 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.62 -15.61 13.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.9 t80 -82.96 -63.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 111.018 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -91.94 -32.17 15.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 108.262 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.2 ttmt 93.79 24.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.238 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.489 ' H ' ' HB3' ' A' ' 26' ' ' CYS . 4.9 tt0 -86.32 127.03 34.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.47 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -80.64 122.96 27.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.62 -53.92 0.68 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.531 1.144 . . . . 0.0 111.036 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.635 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 27.8 p80 -107.69 161.26 15.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.0 m95 -96.97 164.24 12.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 107.961 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -39.8 77.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.92 -13.32 33.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -127.24 28.95 5.65 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.573 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 36.5 t -71.98 122.35 87.08 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.635 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.06 0.15 9.28 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 2.8 m-20 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -67.8 -3.97 11.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -133.09 27.95 4.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 20.8 mt-30 -115.85 -178.39 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 36.7 t -112.39 147.92 35.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 108.286 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.94 19.84 19.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.348 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -124.14 -64.21 1.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.617 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.2 p -87.35 -36.87 17.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 108.231 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.617 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 96.66 31.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -93.76 175.55 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' HG2' ' CG ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -125.4 120.36 30.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.99 -46.42 0.88 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.393 1.058 . . . . 0.0 111.045 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.6 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -112.78 173.89 6.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 0.796 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.9 m95 -110.79 166.24 11.19 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.71 -40.84 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 mmtt -67.94 -7.81 31.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.13 24.97 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.26 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.6 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -70.85 126.03 92.09 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.408 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.05 0.6 8.73 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.999 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -65.15 -8.95 19.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -124.61 29.94 6.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.217 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 51.1 mt-30 -122.56 175.72 6.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.42 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 49.7 t -100.61 133.91 44.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.292 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.14 29.98 4.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.42 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 26.1 t80 -127.9 -64.51 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 111.069 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.54 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.06 -20.59 21.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 108.311 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 88.34 22.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.54 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.3 mm-40 -77.56 -175.43 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 15.4 ttpp -139.61 121.88 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.27 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.29 -46.6 1.07 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.4 p-80 -107.75 159.46 16.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.564 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m95 -97.56 161.25 13.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 107.977 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.95 -36.65 75.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -65.15 -11.15 37.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.73 30.23 4.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.6 t -70.09 131.96 88.59 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.279 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.429 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 1.32 7.85 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.1 tttp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.414 HG23 ' O ' ' A' ' 2' ' ' THR . 3.4 t -158.64 110.44 2.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.7 p -171.84 153.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.265 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 29.2 m -113.57 -43.07 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 177.62 92.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.941 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 38.54 -127.3 1.79 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 65.62 136.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.541 0.789 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -161.94 65.05 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -135.18 159.7 40.69 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -173.35 137.31 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 41.8 ttm-85 -166.99 144.85 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.44 -60.78 1.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.334 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.17 149.67 14.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.527 1.142 . . . . 0.0 111.034 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -135.17 -115.02 1.46 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.6 tm-20 -38.93 126.21 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 110.27 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.34 98.86 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.297 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.3 ttt85 -57.73 146.56 30.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.611 ' CG ' HD12 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -90.33 36.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 18' ' ' ARG . 53.4 p 38.2 -148.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -95.68 40.27 1.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.1 . . . . 0.0 110.313 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.611 HD12 ' CG ' ' A' ' 18' ' ' ARG . 0.5 OUTLIER -40.03 102.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 6.7 t0 -81.58 152.48 27.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.13 -7.68 19.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -129.43 28.73 5.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.7 -175.82 2.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.9 t -115.43 131.49 56.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.292 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.52 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -99.55 33.0 2.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.603 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 24.9 t80 -129.7 -62.48 0.96 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.967 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.9 p -94.95 -22.91 17.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 90.5 24.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.437 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 29.9 tt0 -83.8 166.74 17.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -125.63 120.83 31.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.25 -38.27 1.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 110.987 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.507 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.3 p-80 -117.21 157.25 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 109.601 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m95 -93.46 159.49 15.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.002 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.503 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.31 -42.17 81.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.87 -11.56 39.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -123.54 17.92 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.507 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.7 t -64.42 129.69 94.29 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.289 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 1.01 8.25 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.51 1.795 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.496 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 0.2 OUTLIER -95.88 -20.23 18.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -73.16 114.0 27.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -56.33 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.458 1.767 . . . . 0.0 110.969 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -165.64 144.4 6.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 110.277 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -132.86 176.22 19.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.991 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.4 92.93 Favored 'Cis proline' 0 C--N 1.36 1.148 0 C-N-CA 121.03 -2.488 . . . . 0.0 110.995 -0.044 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.01 151.26 26.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.69 80.98 1.07 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.55 1.156 . . . . 0.0 111.032 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 93.71 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 13.6 mtp180 -126.22 95.48 38.82 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.337 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 69.99 5.35 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.47 1.773 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -124.52 86.21 2.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 52.4 m -88.56 68.48 8.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.418 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 m -158.47 90.0 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.4 tp -171.45 -63.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 8.7 mp . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.974 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.048 2 C1'-O4'-C4' 116.946 8.162 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 115.828 6.92 . 0.01 1[ . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.603 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.281 -9.442 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.901 2 C1'-O4'-C4' 117.059 8.288 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.452 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.029 2 O4'-C4'-C3' 92.075 -9.589 . 0.01 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.503 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.947 1 O4'-C4'-C3' 91.033 -10.333 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.312 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.6 m -113.43 107.75 16.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.16 . . . . 0.0 110.392 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 27.7 m -137.26 173.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.3 p -107.12 149.72 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.91 168.39 20.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.021 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 160.37 142.33 3.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.42 1.075 . . . . 0.0 111.053 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -48.88 110.99 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.581 0.812 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.1 ttpm? -131.37 68.36 1.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.241 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 mp0 -58.44 97.7 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.0 p30 -163.68 165.45 23.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.102 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -105.61 114.21 28.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -151.84 139.02 19.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.46 1.1 . . . . 0.0 110.206 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 152.09 147.85 4.69 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.479 1.112 . . . . 0.0 111.031 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 143.77 -173.46 24.62 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.043 -0.823 . . . . 0.0 111.043 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -75.6 147.6 39.47 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 0.776 . . . . 0.0 110.268 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 41.4 mtt180 -115.77 107.23 14.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.45 155.5 0.87 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 110.345 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.9 mtt85 -129.11 57.37 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 -179.89 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 46.43 54.05 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 45.21 41.05 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.258 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -47.44 109.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 31.7 t0 -76.63 148.71 36.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 109.411 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -66.94 -5.68 13.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -130.99 28.62 4.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.577 1.173 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 21.4 mt-30 -111.27 178.81 4.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.2 t -111.83 135.18 52.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 108.305 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.41 34.07 2.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.402 ' HA ' " O2'" ' B' ' 306' ' ' ' U' . 10.7 t80 -132.98 -63.79 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.8 p -93.17 -23.46 18.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 108.248 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.31 24.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.471 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 10.9 tm-20 -81.54 166.8 19.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.471 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 22.3 ttpp -120.33 107.09 12.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 0.0 109.263 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 152.65 -50.19 0.51 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.538 1.148 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.546 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 44.6 p-80 -109.19 176.1 5.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.627 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.735 ' CZ3' ' C4 ' ' B' ' 309' ' ' ' G' . 7.6 m95 -112.49 164.86 12.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 108.023 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.733 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.73 -36.84 74.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.536 ' NZ ' " H2'" ' B' ' 307' ' ' ' C' . 14.6 mmtm -64.54 -11.24 32.35 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.506 1.129 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -134.34 33.48 3.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.546 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -74.81 129.05 84.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 108.297 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.448 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.96 0.38 8.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.475 1.776 . . . . 0.0 111.001 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.495 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 0.4 OUTLIER -95.67 -13.86 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.329 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 9.3 mtpt -52.23 150.75 7.95 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 -178.5 4.19 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.51 1.795 . . . . 0.0 111.027 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.15 116.41 2.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -151.81 -178.8 26.9 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.456 1.097 . . . . 0.0 110.973 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -54.28 0.15 OUTLIER 'Cis proline' 0 C--N 1.36 1.148 0 C-N-CA 120.997 -2.501 . . . . 0.0 110.956 -0.029 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -165.27 162.91 20.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -67.25 -98.83 0.03 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 111.021 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' PRO . . . . . 0.41 ' O ' ' C ' ' A' ' 50' ' ' ARG . 18.2 Cg_endo -75.0 132.33 15.3 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.478 1.778 . . . . 0.0 110.943 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ARG . . . . . 0.41 ' C ' ' O ' ' A' ' 49' ' ' PRO . 2.4 tpp180 -38.38 99.02 0.18 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.94 72.24 4.68 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.499 1.789 . . . . 0.0 111.049 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 42.24 77.09 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 110.302 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.5 t -68.46 -17.77 64.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.468 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 32.0 t -86.47 98.09 10.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.995 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.2 tp -144.62 127.87 16.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.4 mt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.09 . . . . 0.0 109.242 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 O4'-C4'-C3' 92.188 -9.508 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 O4'-C4'-C3' 93.268 -8.737 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.495 ' O4 ' ' CD ' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.944 2 O4'-C4'-C3' 92.39 -9.365 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.733 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 C1'-O4'-C4' 117.172 8.413 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 O4'-C4'-C3' 91.494 -10.005 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.735 ' C4 ' ' CZ3' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.952 3 O4'-C4'-C3' 91.51 -9.993 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.333 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 24.1 m -138.56 134.64 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.419 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.4 HG13 ' N ' ' A' ' 4' ' ' VAL . 7.1 p -160.18 -46.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.4 ' N ' HG13 ' A' ' 3' ' ' VAL . 7.6 p -76.1 143.02 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.388 1.055 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 73.04 -60.16 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.56 1.163 . . . . 0.0 109.966 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.13 102.89 0.08 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.469 1.105 . . . . 0.0 110.992 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -125.3 149.6 47.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.35 99.74 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.259 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -118.66 98.82 6.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 0.0 110.338 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -92.83 128.78 38.81 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.48 1.112 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.24 135.86 33.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -147.44 98.26 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.419 1.074 . . . . 0.0 110.324 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -176.37 -174.2 42.66 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.45 1.094 . . . . 0.0 110.978 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 160.69 -86.25 0.11 Allowed Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.932 -0.867 . . . . 0.0 110.932 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -108.94 54.92 0.64 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.445 0.732 . . . . 0.0 110.312 -179.94 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 60.7 mtt180 -110.73 137.59 48.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.344 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.71 115.74 12.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.569 ' HG2' ' C6 ' ' B' ' 308' ' ' ' U' . 0.4 OUTLIER -65.82 156.73 32.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.462 ' O ' ' C ' ' A' ' 20' ' ' GLN . 67.4 m -40.02 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.509 1.131 . . . . 0.0 109.922 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.462 ' C ' ' O ' ' A' ' 19' ' ' SER . 18.5 pm0 33.99 52.32 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.298 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.808 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -84.86 91.71 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.445 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 11.9 t0 -71.6 156.37 39.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.231 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -7.23 24.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -129.73 25.33 5.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.469 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 1.9 mt-30 -111.51 -176.4 2.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -111.46 134.82 52.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.808 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -102.36 29.44 5.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.238 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.609 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 36.3 t80 -126.39 -63.89 1.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.579 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -89.47 -28.01 19.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 108.251 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.579 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 93.88 27.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.261 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -92.92 177.59 6.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.478 1.111 . . . . 0.0 110.275 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.469 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -133.12 131.94 41.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 124.83 -22.97 6.33 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.0 p-80 -135.23 159.63 40.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 0.76 . . . . 0.0 109.521 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -97.51 159.78 14.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 108.049 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.501 ' O ' ' CE ' ' A' ' 42' ' ' LYS . . . -59.29 -34.81 72.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -10.05 39.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.58 26.67 4.06 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.469 1.105 . . . . 0.0 109.346 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 46.6 t -63.52 129.52 93.7 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 108.28 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.53 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.82 8.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.512 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 1.8 tttp -110.6 12.85 22.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 0.6 OUTLIER -93.51 152.55 41.02 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 -172.1 1.16 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.507 1.793 . . . . 0.0 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -174.97 56.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 110.259 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.12 178.68 51.95 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -177.06 19.41 Favored 'Cis proline' 0 C--N 1.36 1.138 0 C-N-CA 120.987 -2.506 . . . . 0.0 111.004 -0.025 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.3 146.46 41.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 110.32 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 156.58 172.73 24.23 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.464 1.103 . . . . 0.0 111.044 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 145.89 31.73 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.51 1.795 . . . . 0.0 110.946 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.3 mmt180 -44.4 103.06 0.31 Allowed Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 110.317 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -178.79 4.42 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.556 1.819 . . . . 0.0 110.987 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.857 ' O ' HG22 ' A' ' 53' ' ' THR . 95.2 mt-30 59.47 162.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.857 HG22 ' O ' ' A' ' 52' ' ' GLN . 12.4 t 53.72 165.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.155 . . . . 0.0 110.426 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -80.5 161.32 24.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.107 . . . . 0.0 109.997 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.5 pp -140.63 155.71 46.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.219 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.009 1 O4'-C4'-C3' 90.035 -11.047 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . 0.445 " C3'" " H5'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.981 1 C1'-O4'-C4' 114.5 5.444 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.609 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.949 1 O4'-C4'-C3' 91.902 -9.713 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.436 ' OP2' ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.953 2 C1'-O4'-C4' 116.834 8.037 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.569 ' C6 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.973 2 O4'-C4'-C3' 92.177 -9.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.445 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.951 1 O4'-C4'-C3' 90.184 -10.94 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.366 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.5 m -88.55 140.56 29.34 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 110.376 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.6 p -73.34 146.72 10.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 109.269 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.57 ' O ' HG13 ' A' ' 4' ' ' VAL . 12.2 p -163.16 62.28 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -161.28 170.32 20.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.54 -179.05 25.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.398 1.061 . . . . 0.0 111.044 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -154.95 124.49 6.46 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -142.88 118.72 10.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.03 157.67 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.281 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 p-10 -116.34 164.06 15.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -128.33 151.96 48.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.3 pp0? -94.33 123.77 37.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 110.298 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.61 -92.77 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.5 96.39 0.1 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -137.15 144.79 43.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 110.334 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.35 -54.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.277 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 ttt-85 -85.33 133.32 34.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.24 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.558 ' HD2' ' C6 ' ' B' ' 308' ' ' ' U' . 35.4 mmt-85 -105.69 47.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.317 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 44.68 50.63 8.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.546 ' NE2' ' OD1' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 43.59 46.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.547 HD21 ' O ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -49.5 104.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.546 ' OD1' ' NE2' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -80.07 161.7 25.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.582 1.176 . . . . 0.0 109.329 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.76 -5.96 14.08 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.57 1.169 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.19 28.37 3.77 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.547 ' O ' HD21 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -116.92 119.58 35.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.315 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 39.0 t -53.01 143.86 16.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 108.276 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.502 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -104.7 23.91 12.63 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.576 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 4.0 t80 -128.65 -65.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.418 1.074 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.95 -27.56 20.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.313 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.24 27.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.479 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.4 mt-10 -96.8 123.15 40.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.25 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.82 126.83 31.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.7 -42.19 1.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.439 1.087 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.5 p-80 -121.38 175.69 6.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 0.795 . . . . 0.0 109.609 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.7 m0 -107.05 163.52 12.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 107.982 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.644 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.28 -39.82 80.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.914 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.6 -7.75 35.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 109.244 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.18 23.23 6.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.441 1.088 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.41 124.12 87.32 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.561 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.0 0.11 9.31 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.516 1.798 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -20.43 23.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -53.71 108.3 1.08 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -63.74 0.03 OUTLIER 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.498 1.788 . . . . 0.0 110.994 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -179.77 155.56 0.64 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.0 -178.87 8.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.493 1.12 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 167.41 80.53 Favored 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 121.084 -2.465 . . . . 0.0 110.995 0.028 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.38 129.73 37.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.364 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -97.2 156.89 20.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 166.69 28.62 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.461 1.769 . . . . 0.0 110.946 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -139.17 141.3 29.12 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 56.06 4.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.468 1.772 . . . . 0.0 110.945 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -156.88 90.05 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 45.7 p -87.2 -57.37 2.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.573 1.17 . . . . 0.0 110.44 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -161.19 165.32 29.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.967 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 5.0 tt -128.8 104.43 7.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.978 3 O4'-C4'-C3' 91.248 -10.18 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.085 2 C1'-O4'-C4' 116.749 7.943 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.576 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.951 1 O4'-C4'-C3' 91.577 -9.945 . 0.01 6g . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.466 " H4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.994 2 C1'-O4'-C4' 116.977 8.197 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.558 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.939 2 O4'-C4'-C3' 92.126 -9.553 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.644 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.02 3 O4'-C4'-C3' 90.974 -10.375 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.9 t -149.62 114.62 5.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.446 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.445 HG23 ' O ' ' A' ' 3' ' ' VAL . 31.1 m -139.05 108.35 3.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 6.4 p -137.79 144.17 31.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.0 m -42.85 130.28 4.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.005 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 163.53 -65.07 0.24 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.463 1.102 . . . . 0.0 111.013 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.09 -60.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 110.35 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.08 -68.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 11' ' ' ARG . 0.9 OUTLIER -173.95 -46.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.286 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.452 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 1.4 m-20 63.18 -80.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 109.378 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER 80.34 116.44 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 110.312 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -173.03 96.79 0.12 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 110.304 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -150.43 -165.29 12.53 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -45.51 114.37 1.23 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.401 ' OE1' ' HA ' ' A' ' 15' ' ' GLU . 1.5 mm-40 -145.37 159.88 42.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.771 . . . . 0.0 110.305 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.489 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 13.1 mtt180 58.54 163.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.148 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.489 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 1.4 ttm180 83.78 108.07 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.496 ' CG ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -76.3 58.52 1.29 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.554 1.159 . . . . 0.0 110.245 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -42.02 103.83 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.0 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 38.77 54.67 1.98 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.839 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.2 OUTLIER -89.07 88.81 7.71 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.473 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 17.2 t0 -72.93 145.78 46.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.4 mmm180 -63.38 -10.6 17.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.085 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.91 32.28 5.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -123.48 177.22 5.74 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.269 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.4 t -108.04 129.89 55.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 108.323 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.839 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -98.23 34.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.8 t80 -130.17 -58.47 1.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.085 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.532 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.6 p -99.97 -20.3 16.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 108.312 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER 89.27 24.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.532 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.2 mm-40 -79.12 -176.68 5.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -139.5 119.83 13.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.55 -46.95 1.04 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.7 p-80 -106.15 160.56 15.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.612 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -97.77 160.59 14.22 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.11 -36.49 75.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.404 ' HE3' " H2'" ' B' ' 307' ' ' ' C' . 0.0 OUTLIER -66.21 -11.0 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.132 . . . . 0.0 109.379 179.928 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -131.52 26.29 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.561 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -64.43 127.02 91.77 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.042 . . . . 0.0 108.296 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.488 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.91 0.53 8.75 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.464 1.77 . . . . 0.0 111.039 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.84 -19.37 18.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 153.13 18.75 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 118.69 5.37 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.44 1.758 . . . . 0.0 111.01 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 85.5 6.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 179.929 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.71 175.97 6.01 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.98 154.11 99.52 Favored 'Cis proline' 0 C--N 1.36 1.154 0 C-N-CA 120.993 -2.503 . . . . 0.0 111.048 -0.033 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 19.5 mtt-85 62.41 113.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.295 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -80.74 -150.5 6.99 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 151.64 40.23 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.478 1.778 . . . . 0.0 111.033 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.14 143.76 31.59 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.462 1.101 . . . . 0.0 110.353 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 102.63 1.61 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.765 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 8.9 pt20 -40.48 136.42 1.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.379 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.554 HG23 ' O ' ' A' ' 53' ' ' THR . 9.9 t -80.64 61.95 4.52 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.561 1.163 . . . . 0.0 110.376 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 82.5 p -155.81 146.6 22.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.969 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.3 tp -99.09 113.48 25.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 5.0 tp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.331 179.937 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . 0.455 ' O2 ' " O4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.897 3 C1'-O4'-C4' 116.744 7.938 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.545 -9.968 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.509 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.422 -2.568 2 O4'-C4'-C3' 92.906 -8.996 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 005 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.509 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 C1'-O4'-C4' 117.252 8.503 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.45 " O2'" ' NH2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.037 2 O4'-C4'-C3' 92.038 -9.616 . 0.01 9a . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.473 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -2.026 2 O4'-C4'-C3' 90.199 -10.929 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.1 m 63.23 146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.371 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.8 p -148.46 152.46 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 5.9 m -126.72 109.84 21.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.2 150.96 21.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.001 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.23 -137.61 0.44 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -174.23 126.04 0.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 0.771 . . . . 0.0 110.362 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.2 ttmp? -121.7 114.35 21.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.274 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.3 tt0 -145.74 128.85 16.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.9 m-20 -147.39 128.39 14.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -174.27 88.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.266 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -121.9 126.26 48.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 146.59 152.07 5.56 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.586 1.178 . . . . 0.0 110.962 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 115.8 92.87 1.81 Allowed Glycine 0 CA--C 1.53 0.983 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.63 77.88 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 0.776 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.3 mtp180 -118.54 148.91 42.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -44.13 153.07 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.426 ' O ' ' C ' ' A' ' 19' ' ' SER . 1.4 ptp85 -105.19 55.59 0.69 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.235 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.426 ' C ' ' O ' ' A' ' 18' ' ' ARG . 1.4 m 37.37 -147.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.04 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -95.97 41.28 1.1 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.798 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.9 OUTLIER -39.71 124.19 1.66 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 2.8 t0 -88.25 150.23 23.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.473 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.0 OUTLIER -67.66 -6.74 21.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.282 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.18 25.86 5.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.44 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 9.2 mt-30 -109.89 -178.05 3.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.584 1.177 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -112.6 133.54 54.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 108.274 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.798 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -98.11 33.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.621 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 6.7 t80 -133.07 -65.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.59 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.5 p -92.83 -12.94 29.83 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.559 1.162 . . . . 0.0 108.252 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.434 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.11 24.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.59 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.5 mm-40 -76.21 -176.34 3.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -140.95 113.35 8.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.222 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.01 -37.24 1.73 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.985 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.586 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.8 p-80 -118.86 172.69 7.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.574 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -108.49 161.26 15.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 107.997 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.734 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -57.64 -40.25 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -64.7 -11.55 37.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -131.35 30.19 4.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.586 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -69.87 127.31 92.57 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.492 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 1.02 8.17 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.414 1.744 . . . . 0.0 111.015 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -90.7 -22.11 21.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.404 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 22.6 mttt -44.4 103.08 0.31 Allowed Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 118.9 5.43 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.51 137.44 36.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.362 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 122.44 177.77 15.4 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.515 1.134 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -53.53 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.138 0 C-N-CA 121.022 -2.491 . . . . 0.0 110.963 -0.012 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -170.8 143.61 2.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 110.06 169.9 19.91 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.503 1.127 . . . . 0.0 111.013 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 145.84 31.97 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.507 1.793 . . . . 0.0 111.021 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.93 139.61 21.91 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 138.38 23.03 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.469 1.773 . . . . 0.0 111.004 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 7.9 mt-30 -92.39 120.9 33.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 110.353 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.488 HG23 ' O ' ' A' ' 53' ' ' THR . 13.4 t -107.62 111.92 24.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 0.0 110.398 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 32.1 t -179.5 -59.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.428 1.08 . . . . 0.0 110.067 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 63.38 105.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.812 2 C1'-O4'-C4' 117.002 8.225 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.95 2 O4'-C4'-C3' 92.226 -9.482 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.621 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.002 2 O4'-C4'-C3' 92.241 -9.471 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.734 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 C1'-O4'-C4' 117.264 8.515 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.529 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 0 C3'-C2'-O2' 102.694 -3.657 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.473 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 116.643 7.826 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.2 m -140.47 118.56 11.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.372 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -130.98 152.98 38.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -140.4 155.74 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 97.4 p -107.54 139.38 42.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.051 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -123.25 164.35 16.31 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.487 1.117 . . . . 0.0 110.981 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.48 -59.41 1.22 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.58 0.811 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt 62.64 66.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.353 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -172.78 87.4 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -170.44 95.8 0.24 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . 2.009 2.0 ttt180 82.92 -131.65 0.01 OUTLIER 'General case' 1 CA--C 33.949 1247.064 2 CA-C-O 43.714 -36.374 . . . . 0.0 68.12 179.988 . . . . . . . . 4 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -152.25 157.33 41.27 Favored 'General case' 0 C--N 1.326 -0.44 1 CA-C-N 138.847 9.84 . . . . 0.0 110.339 -56.975 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -121.64 -122.13 2.83 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.447 1.092 . . . . 0.0 111.025 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 84.95 139.2 4.53 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 -160.72 124.32 3.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.308 -179.932 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.5 mmp_? 44.76 76.96 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 1.084 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.75 115.04 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.427 ' HD3' " H2'" ' B' ' 308' ' ' ' U' . 5.6 mtt85 -125.57 50.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.368 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m 45.07 55.94 5.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.022 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.3 mm-40 43.13 42.8 3.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.195 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -39.82 98.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER -73.98 154.7 39.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.6 mmm180 -71.42 2.89 4.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -137.0 19.0 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -119.57 122.03 40.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.355 179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 46.6 t -54.41 159.31 2.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.24 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -109.37 -28.7 8.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.579 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 2.3 t80 -69.85 -64.56 0.86 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.652 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -88.25 -45.11 10.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.419 1.074 . . . . 0.0 108.259 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.652 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.0 OUTLIER 101.33 33.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.514 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -105.42 130.08 53.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.88 133.27 40.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.66 -47.71 0.93 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.7 p-80 -119.67 175.41 5.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 0.0 109.624 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.1 m0 -111.07 162.87 14.45 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.067 -1.086 . . . . 0.0 108.067 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.746 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.73 -39.48 77.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.411 ' HD2' ' N ' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -65.3 -10.41 32.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.01 29.94 4.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.907 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.4 t -71.13 127.45 91.52 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 108.3 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.5 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.01 0.87 8.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.51 -21.3 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.21 104.81 0.43 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 163.17 35.66 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.42 1.748 . . . . 0.0 110.95 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.4 82.86 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 110.29 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.33 176.0 5.55 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.469 1.106 . . . . 0.0 111.067 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 167.84 79.23 Favored 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.945 -2.523 . . . . 0.0 110.952 0.12 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 4.9 mtt180 -83.56 145.38 28.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.392 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 108.93 96.26 2.42 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.418 1.074 . . . . 0.0 110.974 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 97.43 1.08 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.609 1.847 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 23.9 mtp180 60.75 123.15 0.02 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 62.27 5.82 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.556 1.819 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.3 mt-30 -128.02 151.34 49.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.277 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 6.9 t -60.1 121.67 12.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.39 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 66.6 m -125.7 172.18 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 110.055 179.895 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 58.55 165.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 116.59 7.766 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 C1'-O4'-C4' 115.701 6.779 . 0.0 OUTLIER '7D dist 6p' 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.579 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.092 1 O4'-C4'-C3' 91.4 -10.072 . 0.0 OUTLIER '7D dist 6g' 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.923 2 C1'-O4'-C4' 117.227 8.474 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.427 " H2'" ' HD3' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.961 -9.67 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.746 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.995 3 O4'-C4'-C3' 91.141 -10.257 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.481 HG22 ' O ' ' A' ' 2' ' ' THR . 1.2 m -136.43 86.47 2.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.393 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.53 HG23 ' O ' ' A' ' 3' ' ' VAL . 34.1 m -109.96 64.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.2 m -125.37 156.54 34.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.3 t -168.14 154.16 7.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.969 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -179.27 140.17 4.24 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.423 1.077 . . . . 0.0 111.052 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -164.41 119.61 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.43 0.724 . . . . 0.0 110.334 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.4 mttt -46.36 152.46 0.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.13 -59.61 2.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.283 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 51.57 97.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.3 mtt180 -157.23 140.11 15.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -122.26 -60.72 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.265 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.33 148.35 9.36 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.456 1.098 . . . . 0.0 111.046 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -55.54 -92.34 0.01 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -151.56 61.82 0.88 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.593 0.82 . . . . 0.0 110.272 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 42.82 92.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.554 1.158 . . . . 0.0 110.362 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.66 93.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.571 1.17 . . . . 0.0 110.279 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 26.8 mtt85 -125.82 55.23 1.46 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.1 . . . . 0.0 110.365 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.1 t 44.46 60.51 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.08 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 38.89 41.93 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.5 104.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.355 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.466 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 2.4 m-20 -84.35 153.86 23.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.572 1.17 . . . . 0.0 109.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.4 -6.45 14.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -127.36 29.02 5.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.403 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 0.1 OUTLIER -115.08 174.29 6.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.4 t -107.23 130.0 54.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 108.256 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.85 34.37 1.36 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.396 1.06 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 42' ' ' LYS . 12.7 t80 -131.74 -63.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.15 . . . . 0.0 111.023 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.514 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.2 p -100.69 -9.3 21.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 108.326 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.422 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 77.14 21.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.539 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.4 tp10 -81.91 135.12 35.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.403 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 3.9 ttpp -93.08 118.47 31.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -51.55 0.67 Allowed Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -108.86 167.94 9.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 0.787 . . . . 0.0 109.577 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.9 m95 -102.95 161.5 13.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.047 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.657 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.4 -36.99 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 61.4 mmtt -63.6 -12.88 36.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 109.237 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -132.47 33.13 3.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.571 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -72.14 125.85 91.35 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 0.0 108.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.0 0.6 8.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.12 -18.95 17.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.568 ' HB3' ' CE2' ' A' ' 28' ' ' TYR . 2.0 ptmt -105.99 153.81 39.92 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.26 33.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.529 1.805 . . . . 0.0 110.985 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 6.3 ttm180 -44.59 120.5 2.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 110.304 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -128.62 -178.84 15.56 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.425 1.078 . . . . 0.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -175.7 16.58 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 121.018 -2.492 . . . . 0.0 110.973 0.061 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 59.35 156.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 178.05 -143.91 6.25 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.526 1.141 . . . . 0.0 111.072 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 118.78 5.38 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.478 1.778 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.6 mtp85 -117.59 124.75 28.64 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.574 1.171 . . . . 0.0 110.307 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 177.79 8.09 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.556 1.819 . . . . 0.0 111.076 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -133.16 -59.72 0.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.8 m -52.85 113.51 1.11 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.461 1.101 . . . . 0.0 110.408 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.5 t -171.6 123.44 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.91 171.6 11.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.894 1 C1'-O4'-C4' 114.23 5.144 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 O4'-C4'-C3' 91.77 -9.807 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.476 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.42 -2.736 2 O4'-C4'-C3' 92.931 -8.978 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 008 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.657 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.924 2 C1'-O4'-C4' 117.376 8.64 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 O4'-C4'-C3' 92.514 -9.276 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.466 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.978 2 O4'-C4'-C3' 91.081 -10.3 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 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 -0.329 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.0 t -114.78 147.83 39.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.369 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 65.2 t -151.06 137.94 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 109.336 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.9 p -168.14 141.49 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.8 p 174.95 134.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.021 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -173.12 154.18 19.93 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -141.72 165.97 26.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 0.774 . . . . 0.0 110.32 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.18 146.5 8.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -149.03 141.65 24.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -44.78 133.17 6.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.2 ptt180 -85.97 -15.45 41.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.37 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 178.85 156.57 0.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -92.13 -112.17 1.9 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 0.0 110.936 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 127.73 -110.69 1.2 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 64.24 106.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 0.751 . . . . 0.0 110.3 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -163.08 -55.59 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 0.0 110.31 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.48 -19.9 23.32 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 42.69 60.34 2.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.236 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.438 ' O ' ' C ' ' A' ' 20' ' ' GLN . 42.1 p 43.65 61.32 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.996 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.438 ' C ' ' O ' ' A' ' 19' ' ' SER . 13.2 pm0 35.46 43.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.822 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -45.09 101.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.241 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.458 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -67.16 145.05 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.261 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.452 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 21.2 mmm180 -66.32 -7.65 20.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 1.172 . . . . 0.0 110.274 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -125.92 28.2 6.18 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.43 1.082 . . . . 0.0 109.274 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -115.84 -176.87 3.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -116.03 127.86 55.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 108.292 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.822 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -95.05 34.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.6 t80 -129.99 -61.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -97.19 -24.84 15.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 108.307 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.3 mmpt? 92.77 25.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.481 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 5.4 tm-20 -86.27 166.22 15.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.481 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -122.71 122.23 38.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.33 -41.32 1.47 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -115.47 164.4 14.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.735 . . . . 0.0 109.631 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -101.3 160.08 14.72 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.506 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.81 -36.72 74.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.416 ' HD3' ' N ' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -66.19 -10.11 38.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.3 27.16 4.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.9 t -64.92 126.38 91.01 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 0.0 108.326 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.483 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.01 0.52 8.81 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 110.951 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.69 -20.23 19.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.9 mtmt -55.04 108.79 1.26 Allowed Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 126.23 9.83 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.045 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 46.37 95.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.434 1.084 . . . . 0.0 110.319 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -178.33 175.79 47.63 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.492 1.12 . . . . 0.0 111.044 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 143.02 76.49 Favored 'Cis proline' 0 C--N 1.359 1.124 0 C-N-CA 121.023 -2.49 . . . . 0.0 110.969 0.068 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.23 162.29 0.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -66.99 112.51 4.92 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.601 1.188 . . . . 0.0 110.994 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 131.83 14.7 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.583 1.833 . . . . 0.0 111.026 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -169.66 84.08 0.61 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.273 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -42.68 0.48 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.495 1.787 . . . . 0.0 111.037 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -109.1 170.39 8.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.726 HG23 ' O ' ' A' ' 53' ' ' THR . 12.9 t -114.23 61.41 0.67 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.3 m -125.78 129.93 50.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 110.077 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.475 ' H ' HD12 ' A' ' 55' ' ' LEU . 5.1 mp -69.96 123.15 20.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.7 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 -179.953 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . 0.478 ' O2 ' " O4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 C1'-O4'-C4' 115.537 6.596 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.019 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.518 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.423 -2.515 2 O4'-C4'-C3' 92.827 -9.052 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 009 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.518 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 C1'-O4'-C4' 116.995 8.217 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.949 2 O4'-C4'-C3' 92.156 -9.532 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.458 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.945 3 O4'-C4'-C3' 90.555 -10.675 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.299 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 21.2 m 53.07 94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.441 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 21.6 m -123.76 131.99 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 6.9 p -46.98 135.79 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.427 1.079 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 74.0 m -90.2 125.09 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.03 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 180.0 88.92 0.07 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.499 1.124 . . . . 0.0 111.076 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -92.65 140.43 29.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 0.749 . . . . 0.0 110.321 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -56.51 140.89 44.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 11' ' ' ARG . 0.3 OUTLIER -70.96 -44.17 66.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . 0.449 ' OD2' ' N ' ' A' ' 11' ' ' ARG . 3.1 t70 59.71 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.449 ' N ' ' OD2' ' A' ' 10' ' ' ASP . 9.9 ttp180 -112.89 135.24 53.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.3 pm0 -156.49 60.85 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.262 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -102.2 130.51 10.26 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 99.89 60.39 0.84 Allowed Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -141.09 135.41 30.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 0.734 . . . . 0.0 110.285 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.447 ' O ' ' NH1' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -72.64 132.56 43.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 110.301 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.65 121.8 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.54 ' HG2' ' C5 ' ' B' ' 308' ' ' ' U' . 2.9 mtt85 -83.22 60.44 5.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 62.86 -84.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.033 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -156.28 30.76 0.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.615 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.6 OUTLIER -42.5 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.311 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.483 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 64.5 m-20 -83.88 156.91 22.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -70.77 0.69 6.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p-10 -132.55 22.3 4.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.321 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.5 mt-30 -118.54 -173.67 2.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.238 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 42.6 t -117.1 158.31 24.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.615 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -111.4 -28.95 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.363 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.415 ' HB3' ' SG ' ' A' ' 39' ' ' CYS . 6.4 t80 -64.85 -60.05 3.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.646 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.7 p -94.48 -40.95 9.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.358 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.646 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.5 mmtt 99.56 31.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.553 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.7 tt0 -90.21 -171.34 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.33 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.402 ' HD3' ' N ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -133.96 125.07 27.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.332 179.918 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.69 -47.62 0.99 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.4 p-80 -111.62 167.75 10.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.58 0.812 . . . . 0.0 109.543 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -106.59 162.43 13.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 107.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.711 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.85 -38.87 76.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.6 mmtm -63.24 -11.42 21.23 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 1.087 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -134.47 34.68 3.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 109.304 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -74.98 131.32 79.14 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 108.277 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.422 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.07 0.62 8.71 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.576 1.83 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.441 ' HD3' ' C4 ' ' B' ' 306' ' ' ' U' . 0.3 OUTLIER -99.74 -18.73 17.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.424 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 0.1 OUTLIER -89.58 148.9 41.28 Favored Pre-proline 0 C--N 1.326 -0.435 0 O-C-N 124.4 1.063 . . . . 0.0 109.265 -179.913 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 42' ' ' LYS . 18.2 Cg_endo -74.96 146.87 33.34 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.411 1.743 . . . . 0.0 111.008 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.81 130.87 34.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.487 1.117 . . . . 0.0 110.261 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -115.3 178.76 17.93 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.587 1.179 . . . . 0.0 111.028 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 -53.61 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 120.996 -2.502 . . . . 0.0 111.043 0.019 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 15.4 ttt180 50.8 88.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.237 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 88.86 155.05 29.6 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.499 1.124 . . . . 0.0 111.018 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.99 43.13 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.502 1.79 . . . . 0.0 111.026 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.44 135.04 22.22 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 147.11 33.11 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.439 1.757 . . . . 0.0 110.923 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 20.1 tt0 -96.22 -58.03 2.18 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.263 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.5 m 60.69 100.41 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.417 1.073 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 4.8 t -56.12 135.14 53.1 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 0.0 110.021 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.2 mp -53.72 -63.45 1.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.9 tp . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 179.916 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.005 1 C1'-O4'-C4' 115.01 6.011 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.915 2 O4'-C4'-C3' 91.839 -9.758 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.441 ' C4 ' ' HD3' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 90.899 -10.429 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.424 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.893 3 C1'-O4'-C4' 116.761 7.957 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.54 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 O4'-C4'-C3' 92.006 -9.639 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.711 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.949 1 O4'-C4'-C3' 90.384 -10.797 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.339 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 11.8 t -102.02 154.27 19.13 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.577 ' O ' HG13 ' A' ' 3' ' ' VAL . 11.7 p -131.17 62.42 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.8 p -99.46 134.12 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.8 t -83.36 154.04 24.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.517 1.136 . . . . 0.0 109.953 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 82.05 76.21 1.1 Allowed Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.518 1.136 . . . . 0.0 110.927 179.914 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -162.1 -62.1 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 0.783 . . . . 0.0 110.251 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 165.41 4.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 69.54 75.35 0.23 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 59.0 t0 -133.21 84.96 2.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -171.63 146.28 2.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.7 tp60 -120.19 84.44 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 159.76 65.81 0.01 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.5 1.125 . . . . 0.0 110.948 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 69.2 91.37 0.07 OUTLIER Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.959 -0.857 . . . . 0.0 110.959 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.42 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 1.6 tm-20 -175.99 108.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 110.303 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.407 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.3 OUTLIER -144.69 82.96 1.69 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.937 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.407 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 0.3 OUTLIER 78.01 -62.59 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.581 1.176 . . . . 0.0 110.293 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.91 ' HG2' HD12 ' A' ' 21' ' ' LEU . 7.9 ttm180 70.97 34.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.4 p 42.42 52.47 4.7 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 109.972 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 mp0 41.84 49.19 3.93 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.91 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.5 OUTLIER -58.12 159.13 6.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.519 ' H ' HD23 ' A' ' 21' ' ' LEU . 4.5 t0 -129.3 150.69 50.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.262 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.82 -6.09 14.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -131.92 27.16 4.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.407 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 5.0 mt-30 -119.65 -173.59 2.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.449 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 35.4 t -111.78 149.98 30.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.258 -179.883 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.808 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -108.8 22.45 15.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 3.2 t80 -129.27 -59.54 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.591 ' O ' ' HB2' ' A' ' 30' ' ' LYS . 28.5 p -94.26 -30.11 14.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.591 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 17.2 mmtm 90.13 28.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.462 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 9.6 tt0 -85.18 171.23 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.315 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 13.6 pttm -124.15 121.77 36.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.97 -45.29 1.13 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.5 p-80 -111.27 161.63 15.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 0.736 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.3 m95 -102.43 166.04 10.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 108.04 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.739 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.33 -39.14 75.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.557 1.161 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.4 mmtm -64.87 -10.96 32.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.13 30.97 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.6 t -72.31 119.69 76.26 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.305 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.541 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 -0.04 9.5 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.462 1.77 . . . . 0.0 111.006 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.87 -17.5 33.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.485 ' HD3' ' C4 ' ' B' ' 307' ' ' ' C' . 6.4 mtmt -62.04 111.49 4.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 171.87 17.45 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.455 1.766 . . . . 0.0 111.044 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.35 121.72 43.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.291 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 113.01 175.77 19.43 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.466 1.103 . . . . 0.0 111.016 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 158.99 98.66 Favored 'Cis proline' 0 C--N 1.36 1.147 0 C-N-CA 121.026 -2.489 . . . . 0.0 111.012 -0.065 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 153.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 110.265 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -93.41 -145.44 17.31 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.97 7.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.542 1.812 . . . . 0.0 111.049 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -146.56 142.16 17.05 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 96.43 1.02 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.489 1.784 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 53' ' ' THR . 7.3 mt-30 -157.48 -60.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.255 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.402 ' C ' ' O ' ' A' ' 52' ' ' GLN . 67.7 p 38.72 71.89 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.444 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -44.56 148.78 0.45 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.078 . . . . 0.0 109.994 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.88 -66.01 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.3 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 C1'-O4'-C4' 115.305 6.338 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 C1'-O4'-C4' 116.897 8.108 . 0.01 2z . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.014 2 O4'-C4'-C3' 92.225 -9.482 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.485 ' C4 ' ' HD3' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.041 2 C1'-O4'-C4' 117.265 8.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.546 " H2'" ' CG ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.954 0 C3'-C2'-O2' 102.741 -3.641 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.739 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 116.771 7.967 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 67.1 p -129.86 143.55 50.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 110.415 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 73.3 t -69.6 141.33 17.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.433 1.083 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.6 p -120.24 138.68 49.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.28 161.83 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.977 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -160.59 -150.49 5.9 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.492 1.12 . . . . 0.0 111.045 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 18.6 pt20 -127.66 164.15 22.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 0.751 . . . . 0.0 110.305 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 12.6 mttt -105.41 124.3 49.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -155.45 114.22 3.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -58.53 112.53 1.63 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.566 1.167 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.9 tpt180 -167.6 86.03 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -109.03 -59.11 1.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.43 -104.11 0.11 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.48 1.113 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -148.74 60.34 0.45 Allowed Glycine 0 CA--C 1.531 1.056 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 40.15 81.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 0.79 . . . . 0.0 110.337 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -170.02 140.67 2.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.33 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -178.21 77.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.285 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.565 ' HG2' ' C2 ' ' B' ' 308' ' ' ' U' . 4.7 mtt85 38.91 41.58 0.55 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 66.26 -72.74 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 110.014 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 18' ' ' ARG . 1.3 tt0 -161.91 28.03 0.12 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.571 1.169 . . . . 0.0 110.337 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.476 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -50.61 115.4 1.46 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 1.5 t70 -87.53 154.5 20.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.451 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.1 OUTLIER -66.54 -6.75 16.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.248 -179.937 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -128.33 28.46 5.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.138 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.4 OUTLIER -114.78 -175.71 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.551 1.157 . . . . 0.0 110.32 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -111.17 146.16 37.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.281 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.476 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -112.46 29.73 7.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 16.4 t80 -131.6 -62.85 0.85 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 111.049 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.452 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -91.09 -19.9 22.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 108.339 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.452 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.44 23.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.476 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 26.4 tt0 -85.46 168.51 14.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG3' ' A' ' 25' ' ' GLN . 12.7 tttt -127.24 126.35 42.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.21 -31.17 3.2 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.4 p-80 -124.95 164.57 19.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 0.742 . . . . 0.0 109.621 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -99.92 159.5 15.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 108.062 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.681 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -55.42 -45.8 76.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -14.33 38.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -120.74 20.73 11.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.555 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.1 t -68.09 132.22 91.99 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 1.19 8.03 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.468 1.773 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.0 tttp -91.65 -22.06 20.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.2 mmtp -41.52 101.26 0.24 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.26 5.66 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.49 1.784 . . . . 0.0 111.044 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -119.83 129.71 54.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 72.84 175.99 29.38 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.411 1.07 . . . . 0.0 111.042 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -42.92 0.75 Allowed 'Cis proline' 0 C--N 1.36 1.14 0 C-N-CA 121.016 -2.493 . . . . 0.0 111.08 -0.044 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -111.47 148.92 32.11 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.482 1.114 . . . . 0.0 110.267 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -145.42 97.32 0.19 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 141.99 27.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.504 1.792 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 6.0 ttp180 65.28 95.03 0.05 OUTLIER Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 175.67 10.92 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.469 1.773 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -45.49 -58.54 3.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 18.4 m -64.92 140.27 58.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -176.3 -57.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.941 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -104.43 -61.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.8 mm? . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 179.938 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . 0.546 " C1'" " O5'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 O4'--C4' 1.494 3.387 3 O4'-C4'-C3' 91.876 -9.731 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.951 2 C1'-O4'-C4' 116.071 7.19 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.605 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 O4'-C4'-C3' 92.202 -9.499 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.474 " H4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.319 8.577 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.565 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.394 -10.076 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.681 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.954 1 O4'-C4'-C3' 90.959 -10.387 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.3 m -144.75 143.75 30.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 110.438 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 13.5 p -144.51 127.02 10.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.577 1.173 . . . . 0.0 109.25 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.7 p -168.58 123.32 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.7 t -178.11 142.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.036 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.55 -147.68 6.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -168.66 147.84 4.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 0.757 . . . . 0.0 110.318 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -85.41 -63.55 1.31 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.102 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 44.76 79.81 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -121.54 89.02 3.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 tpt180 -165.87 127.81 1.95 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 pt20 -169.59 134.41 1.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.336 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -82.17 -165.38 35.97 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.432 1.082 . . . . 0.0 111.027 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 152.09 -179.52 28.58 Favored Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 55.54 58.82 4.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 110.294 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -178.9 -56.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 110.282 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.76 46.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 110.351 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.0 OUTLIER 41.37 50.09 3.51 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.567 1.167 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 63.36 -78.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.059 -179.92 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.9 OUTLIER -165.22 33.1 0.06 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.355 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.605 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -40.39 100.03 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.425 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -77.08 155.81 32.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.22 -7.49 13.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -129.75 32.09 4.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.32 -176.95 3.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -113.17 138.61 49.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.605 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -102.31 27.79 6.45 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.616 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 5.5 t80 -128.47 -66.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.6 p -95.25 -16.99 22.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 108.286 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 84.62 19.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.562 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 8.4 tp10 -72.61 153.49 41.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 2.2 ttpm? -110.34 117.02 32.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.45 -46.24 1.02 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.98 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 8.1 p-80 -110.86 169.28 8.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 0.782 . . . . 0.0 109.592 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' TRP . . . . . 0.419 ' CE2' ' N2 ' ' B' ' 309' ' ' ' G' . 6.2 m95 -107.06 165.29 11.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 107.951 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.709 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -57.41 -42.31 82.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.39 -11.01 49.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -126.85 23.65 6.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.488 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -72.84 130.39 85.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 1.07 8.1 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.418 1.746 . . . . 0.0 111.049 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -85.52 -21.13 28.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.414 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 19.4 mttt -45.22 103.67 0.35 Allowed Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 77.74 3.07 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.474 1.776 . . . . 0.0 110.942 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -146.61 82.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 110.276 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 139.6 176.5 14.91 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 127.84 15.21 Favored 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 121.01 -2.496 . . . . 0.0 111.011 -0.011 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ARG . . . . . 0.409 ' NH1' ' HB2' ' A' ' 47' ' ' ARG . 5.1 ttm105 64.64 147.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 110.247 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -103.83 176.01 23.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.557 1.16 . . . . 0.0 110.981 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 153.18 41.35 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.393 1.733 . . . . 0.0 110.976 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -120.02 148.83 47.7 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.92 25.99 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.488 1.783 . . . . 0.0 111.022 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 38.8 mm-40 64.24 111.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 110.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.8 t -62.51 141.31 58.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.43 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.85 107.72 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 110.022 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -106.11 -64.45 1.16 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.601 1.188 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . 0.988 " H4'" ' OP1' ' B' ' 306' ' ' ' U' . . . . . . . . 0 O4'--C4' 1.496 3.62 3 O4'-C4'-C3' 90.309 -10.85 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.049 -9.608 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.988 ' OP1' " H4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.924 2 O4'-C4'-C3' 92.191 -9.507 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.709 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 C1'-O4'-C4' 117.209 8.454 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.499 ' OP2' " C2'" ' B' ' 307' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.008 2 O4'-C4'-C3' 91.361 -10.099 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.425 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.888 2 O4'-C4'-C3' 93.397 -8.645 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.5 m -88.52 140.49 29.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.398 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.5 p -73.33 146.71 10.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.57 ' O ' HG13 ' A' ' 4' ' ' VAL . 12.2 p -163.18 62.37 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -161.31 170.3 20.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.978 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.47 -179.02 24.97 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.46 1.1 . . . . 0.0 111.078 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -155.02 124.45 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 0.759 . . . . 0.0 110.278 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -142.82 118.76 10.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 157.73 41.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 110.237 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -116.43 164.13 15.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.268 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.1 ttt180 -128.39 152.01 48.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.24 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.3 pp0? -94.39 123.8 38.02 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.103 . . . . 0.0 110.272 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.67 -92.78 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 110.994 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.53 96.45 0.1 Allowed Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -137.2 144.77 43.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.564 0.802 . . . . 0.0 110.272 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.39 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.285 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 ttt-85 -85.24 133.35 34.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HD2' ' C6 ' ' B' ' 308' ' ' ' U' . 35.4 mmt-85 -105.71 47.62 0.87 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.263 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 44.7 50.58 8.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.16 . . . . 0.0 109.981 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.545 ' NE2' ' OD1' ' A' ' 22' ' ' ASP . 0.0 OUTLIER 43.59 46.43 6.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 179.976 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.546 HD21 ' O ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -49.6 104.32 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.57 1.169 . . . . 0.0 109.291 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.545 ' OD1' ' NE2' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -80.1 161.64 25.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.71 -6.04 14.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 110.234 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.14 28.34 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.546 ' O ' HD21 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -116.79 119.53 35.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.367 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 38.9 t -52.94 143.86 16.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.505 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -104.67 23.88 12.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.578 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 4.0 t80 -128.6 -65.25 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.94 -27.44 20.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 108.366 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.14 27.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.3 mt-10 -96.79 123.09 40.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.73 126.83 31.25 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.596 1.185 . . . . 0.0 109.33 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.76 -42.33 1.11 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.477 1.111 . . . . 0.0 110.934 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.7 p-80 -121.26 175.71 5.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 0.745 . . . . 0.0 109.64 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -107.13 163.53 12.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.644 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.26 -39.81 80.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.56 -7.85 36.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.466 1.104 . . . . 0.0 109.35 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.13 23.29 6.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 109.332 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.613 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.39 124.15 87.39 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.368 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.564 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.0 Cg_endo -75.11 0.16 9.28 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.524 1.802 . . . . 0.0 110.956 -179.899 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -20.44 23.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -53.71 108.27 1.07 Allowed Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.442 1.089 . . . . 0.0 109.341 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -63.77 0.03 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.5 ptp180 -179.78 155.6 0.64 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 110.316 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 64.97 -178.87 8.77 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.5 1.125 . . . . 0.0 111.048 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.42 80.52 Favored 'Cis proline' 0 C--N 1.359 1.096 0 C-N-CA 121.076 -2.468 . . . . 0.0 111.001 -0.004 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.42 129.77 37.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.102 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -97.22 156.77 20.88 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.418 1.074 . . . . 0.0 111.015 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 166.67 28.73 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.485 1.782 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -139.13 141.31 29.28 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 56.11 4.18 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.483 1.781 . . . . 0.0 110.951 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -156.92 90.05 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.333 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 46.2 p -87.21 -57.5 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -161.09 165.4 29.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.972 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.9 tt -128.84 104.53 7.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.309 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.919 3 O4'-C4'-C3' 91.218 -10.201 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 C1'-O4'-C4' 116.708 7.897 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.578 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.045 1 O4'-C4'-C3' 91.519 -9.986 . 0.01 6g . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.464 " H4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.991 2 C1'-O4'-C4' 116.903 8.114 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.559 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.505 -1.86 2 O4'-C4'-C3' 92.129 -9.551 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.644 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.943 3 O4'-C4'-C3' 90.962 -10.384 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.341 -0.614 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.1 m -90.64 102.55 15.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 110.386 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 13.4 p -52.5 143.23 4.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -89.76 145.68 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.1 p -122.37 163.53 19.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.057 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -125.33 -158.56 10.03 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.404 1.065 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -175.69 161.78 2.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.471 0.748 . . . . 0.0 110.337 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.1 mttp -165.12 82.01 0.36 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.421 1.076 . . . . 0.0 109.286 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.6 mt-30 -119.3 136.1 54.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -73.17 161.2 30.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.37 107.93 19.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.24 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -68.15 158.03 34.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 110.289 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -134.82 173.77 21.39 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.595 1.185 . . . . 0.0 111.04 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . 0.426 ' C ' HD11 ' A' ' 55' ' ' LEU . . . -149.64 169.71 29.84 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' O2 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -60.06 154.71 18.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.318 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -92.66 103.89 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.43 1.081 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 -177.64 71.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.277 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.551 ' HA ' ' C4 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -88.18 56.87 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.546 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.2 OUTLIER -40.2 116.05 0.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 110.018 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.546 ' C ' ' O ' ' A' ' 19' ' ' SER . 4.2 mp0 26.63 55.27 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.28 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.513 ' CD2' ' C ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -71.69 85.87 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.378 179.879 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.488 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -47.51 148.06 1.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 109.348 179.943 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.433 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 3.6 mmm180 -70.29 -3.61 18.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 110.333 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -129.72 17.76 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.926 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.454 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.3 tt0 -117.25 122.97 45.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.416 1.073 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.477 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 23.4 t -46.51 154.87 0.26 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 108.237 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.96 -18.66 12.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.47 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 3.3 t80 -77.89 -59.16 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.955 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.613 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.6 p -96.51 -37.19 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 108.303 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.613 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 97.75 28.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.323 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.486 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -94.04 121.56 35.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.454 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 2.5 ttmt -74.02 125.03 27.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.9 -55.18 0.65 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 111.056 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.556 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.0 p-80 -107.43 159.42 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.566 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -95.05 165.9 12.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 107.992 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.844 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.53 -38.89 78.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.77 -10.25 45.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -125.5 23.75 7.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.556 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 33.4 t -73.38 130.24 84.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 108.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 39' ' ' CYS . 18.3 Cg_endo -75.01 0.3 9.08 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.506 1.793 . . . . 0.0 110.963 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.525 ' HD3' ' C4 ' ' B' ' 306' ' ' ' U' . 0.1 OUTLIER -91.19 -21.03 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.616 1.197 . . . . 0.0 109.305 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -42.82 102.13 0.27 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -50.89 0.12 Allowed 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.495 1.787 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.66 140.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -50.08 178.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.504 1.128 . . . . 0.0 110.992 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 178.12 36.07 Favored 'Cis proline' 0 C--N 1.361 1.188 0 C-N-CA 120.991 -2.504 . . . . 0.0 110.959 0.061 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 7.4 ttp180 71.39 154.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 121.54 80.69 0.58 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -169.19 0.6 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.559 1.821 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -140.36 83.27 15.51 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.24 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -178.64 4.32 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.438 1.757 . . . . 0.0 110.984 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 54' ' ' SER . 29.0 mt-30 61.09 61.93 1.5 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.9 m 63.57 -77.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.385 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' GLN . 12.8 t -173.02 -59.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.426 HD11 ' C ' ' A' ' 14' ' ' GLY . 2.4 tp -140.67 94.66 2.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.411 HD22 ' HA ' ' A' ' 56' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.892 2 C1'-O4'-C4' 115.349 6.387 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . 0.439 ' N3 ' " O5'" ' B' ' 305' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.977 2 C1'-O4'-C4' 116.195 7.328 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.557 ' C2 ' ' HA ' ' A' ' 29' ' ' CYS . . . . . . . . 0 C3'--C2' 1.503 -1.983 1 O4'-C4'-C3' 91.493 -10.005 . 0.0 OUTLIER '7D dist 4g' 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.484 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.045 2 C1'-O4'-C4' 116.771 7.968 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.551 ' C4 ' ' HA ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.938 3 O4'-C4'-C3' 91.098 -10.287 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 015 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.844 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.091 1 O4'-C4'-C3' 91.074 -10.304 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.299 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.4 t -100.15 146.67 26.55 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.513 1.133 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.595 HG13 ' O ' ' A' ' 3' ' ' VAL . 11.6 p -127.59 63.06 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -107.62 141.17 23.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.561 1.163 . . . . 0.0 109.387 179.919 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -157.95 146.44 19.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 129.37 126.5 2.85 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.428 1.08 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 178.7 98.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 0.773 . . . . 0.0 110.304 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.83 165.06 12.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -135.51 156.12 49.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -160.47 163.67 32.77 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.614 1.196 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.57 127.61 53.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 110.343 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -146.74 125.2 12.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 110.249 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -80.68 145.84 26.58 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.546 1.154 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.5 125.5 6.98 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 110.952 -0.859 . . . . 0.0 110.952 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.45 144.71 27.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.408 0.71 . . . . 0.0 110.378 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.42 141.14 51.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.64 151.78 4.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.244 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.414 ' HG2' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -133.51 48.94 2.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 110.391 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 20' ' ' GLN . 43.9 m -48.56 119.19 2.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.994 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.411 ' C ' ' O ' ' A' ' 19' ' ' SER . 33.9 mt-30 38.24 46.9 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.414 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -84.34 94.48 8.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.369 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.406 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -71.97 148.83 45.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.265 -179.95 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 1.7 mmt180 -65.38 -9.47 25.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.243 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.02 29.44 5.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -109.58 -177.38 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.338 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.4 t -116.61 126.11 52.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 108.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -93.25 32.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 14.6 t80 -130.04 -63.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 111.0 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -97.83 -11.17 23.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 108.27 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.3 21.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 21.4 tp10 -80.45 157.24 26.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -116.3 120.48 39.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.932 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.27 -42.67 1.28 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.436 1.085 . . . . 0.0 111.021 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.519 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.5 p-80 -115.22 164.75 13.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.452 0.737 . . . . 0.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.44 157.73 16.22 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.489 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.73 -36.61 74.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 39.1 mmtt -64.31 -12.03 37.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.42 31.53 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.252 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.519 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.4 t -69.82 132.38 88.86 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 108.288 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 1.36 7.8 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.521 1.801 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -107.08 -16.2 14.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.16 148.77 36.44 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.446 ' O ' ' N ' ' A' ' 45' ' ' GLY . 18.0 Cg_endo -75.15 106.38 2.26 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.488 1.783 . . . . 0.0 110.974 -179.925 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.24 92.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 43' ' ' PRO . . . -174.72 -178.35 44.53 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 -66.96 0.03 OUTLIER 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 120.981 -2.508 . . . . 0.0 111.026 -0.013 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER 178.13 91.98 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 111.12 179.84 20.13 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 0.0 111.025 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 177.12 9.0 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.554 1.818 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.75 148.61 82.49 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -55.31 0.08 OUTLIER 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.442 1.759 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -144.88 145.0 31.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.252 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.5 m -70.02 106.01 3.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.437 1.086 . . . . 0.0 110.408 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 8.0 t -123.79 130.09 52.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -109.92 69.92 0.71 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.43 1.081 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 109.387 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.881 1 C1'-O4'-C4' 114.848 5.831 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.926 2 C1'-O4'-C4' 116.203 7.336 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 O4'--C4' 1.42 -2.733 2 O4'-C4'-C3' 92.961 -8.957 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 016 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.541 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 O4'-C4'-C3' 93.298 -8.716 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.052 2 O4'-C4'-C3' 92.059 -9.601 . 0.016 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.489 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.986 2 O4'-C4'-C3' 90.068 -11.023 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.31 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 11.0 t -95.96 144.22 26.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.437 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.3 p -172.71 140.28 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.7 p -165.67 143.59 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.7 t 170.58 134.42 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.968 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -152.2 122.11 1.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.483 1.114 . . . . 0.0 110.979 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -164.5 147.41 8.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 0.786 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.41 141.13 23.56 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.1 tp-100 -129.26 96.47 4.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.3 135.35 47.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.92 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.4 ttt180 -163.78 117.31 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 65.89 102.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.42 1.075 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -152.22 123.7 1.51 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.517 1.136 . . . . 0.0 111.036 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -145.72 -135.97 2.89 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.419 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -64.1 142.62 58.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 0.783 . . . . 0.0 110.322 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.478 ' CG ' ' O2 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -127.69 171.95 11.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -54.93 -55.75 27.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.267 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.479 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.0 mtt85 56.75 57.33 4.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.467 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -40.23 95.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.578 1.174 . . . . 0.0 110.078 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 32.98 50.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.303 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.9 102.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -66.97 144.89 55.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -5.24 20.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.244 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -125.76 22.13 7.55 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.555 1.159 . . . . 0.0 109.369 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.446 ' CG ' ' HG2' ' A' ' 32' ' ' LYS . 8.6 mt-30 -110.09 175.26 5.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.437 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 48.7 t -106.2 134.51 49.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 108.23 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.1 25.73 3.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.387 1.054 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 39.1 t80 -128.73 -64.29 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.984 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.8 p -92.97 -32.49 14.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 95.41 26.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tm-20 -84.65 171.36 12.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 4.2 mttt -122.22 124.22 43.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.22 -50.56 0.88 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.569 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 11.6 p-80 -106.45 158.01 17.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 0.763 . . . . 0.0 109.576 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m95 -98.78 166.01 11.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 108.002 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.53 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.02 -38.67 76.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.45 ' O ' ' NH2' ' A' ' 44' ' ' ARG . 3.1 mttp -65.21 -10.97 35.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.386 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -131.28 30.36 4.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 0.0 109.369 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.569 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -73.9 124.21 89.97 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.416 1.072 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.588 ' NZ ' ' C5 ' ' B' ' 306' ' ' ' U' . 37.7 ttpt -96.34 -19.46 19.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.415 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 0.0 OUTLIER -102.08 153.26 38.14 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 164.82 32.57 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.465 1.771 . . . . 0.0 111.009 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.45 ' NH2' ' O ' ' A' ' 37' ' ' LYS . 0.1 OUTLIER -95.61 87.5 4.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.71 176.21 6.17 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.479 1.112 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 176.81 41.76 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 120.968 -2.513 . . . . 0.0 111.068 -0.079 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.9 ttt180 -112.46 131.67 55.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -74.17 -149.8 1.74 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.458 1.099 . . . . 0.0 111.049 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 161.18 39.02 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.428 1.752 . . . . 0.0 111.015 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.17 113.75 53.69 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 110.358 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.42 14.55 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.51 1.795 . . . . 0.0 110.987 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -168.58 114.12 0.62 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.445 1.091 . . . . 0.0 110.285 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 56.1 p -41.58 152.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.429 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 47.1 t -121.46 140.53 52.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.005 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 78.36 147.84 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.422 HD22 ' HA ' ' A' ' 56' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 O4'-C4'-C3' 91.439 -10.044 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 O4'-C4'-C3' 91.794 -9.79 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.588 ' C5 ' ' NZ ' ' A' ' 41' ' ' LYS . . . . . . . . 0 O4'--C4' 1.42 -2.75 2 O4'-C4'-C3' 92.951 -8.964 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 017 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.481 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 117.309 8.565 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.478 ' O2 ' ' CG ' ' A' ' 16' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 O4'-C4'-C3' 91.267 -10.167 . 0.074 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.53 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.973 3 O4'-C4'-C3' 90.844 -10.469 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 18.4 m -50.82 153.48 1.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.4 p -134.09 141.22 44.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.9 m -132.21 141.61 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.265 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -178.22 149.37 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 130.86 159.5 9.63 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 23.8 tp60 -145.04 153.75 41.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.789 . . . . 0.0 110.302 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.41 170.3 12.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.926 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.35 151.67 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 110.305 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -109.33 161.24 15.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.256 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -97.39 125.05 41.78 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.318 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -120.18 72.12 0.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -135.84 97.48 0.28 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.11 176.87 53.85 Favored Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -98.42 145.51 26.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 0.802 . . . . 0.0 110.255 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.7 ttp85 -157.97 82.29 0.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? 57.2 103.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.575 ' HG2' ' C2 ' ' B' ' 308' ' ' ' U' . 12.7 mtt85 -92.23 36.2 0.99 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.155 . . . . 0.0 110.348 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.431 ' OG ' ' NZ ' ' A' ' 30' ' ' LYS . 2.0 p 48.8 42.92 20.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 41.4 tt0 54.67 41.47 31.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.273 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.438 HD23 ' N ' ' A' ' 22' ' ' ASP . 0.9 OUTLIER -44.47 118.67 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.244 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -79.05 149.5 32.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 179.937 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.454 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -68.81 -3.48 12.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -134.42 23.67 3.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.094 . . . . 0.0 109.241 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 3.6 mt-30 -118.86 122.79 43.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.489 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 17.9 t -46.71 154.12 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.62 -15.61 13.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.534 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 12.9 t80 -82.96 -63.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -91.94 -32.17 15.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 108.262 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.2 ttmt 93.79 24.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.238 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.596 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.9 tt0 -86.32 127.03 34.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.47 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -80.64 122.96 27.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.62 -53.92 0.68 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.531 1.144 . . . . 0.0 111.036 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.596 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.5 p-80 -107.69 161.26 15.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.0 m95 -96.97 164.24 12.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 107.961 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.778 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.64 -39.8 77.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.92 -13.32 33.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -127.24 28.95 5.65 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.5 t -71.98 122.35 87.08 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.463 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.06 0.15 9.28 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.04 -19.37 20.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.344 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.509 ' NZ ' ' C2 ' ' B' ' 307' ' ' ' C' . 0.1 OUTLIER -48.9 149.6 3.13 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.404 ' O ' ' C ' ' A' ' 44' ' ' ARG . 18.5 Cg_endo -74.98 60.18 5.36 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.546 1.814 . . . . 0.0 111.006 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' PRO . 0.1 OUTLIER 38.66 87.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.413 1.071 . . . . 0.0 110.299 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 87.37 -178.32 47.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 0.0 110.927 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.72 0.65 Allowed 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 121.029 -2.488 . . . . 0.0 110.964 0.078 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 62.36 102.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -157.16 170.01 34.33 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 84.85 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.491 1.785 . . . . 0.0 111.003 -179.937 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 -66.68 112.66 10.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 113.66 3.85 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.457 1.767 . . . . 0.0 111.054 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -116.28 138.41 51.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.319 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 24.4 m -81.69 147.84 29.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 110.34 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 39.4 m -40.37 -51.85 2.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.026 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.5 tp 62.68 109.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 109.282 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . 0.632 " H4'" ' OP1' ' B' ' 305' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.496 3.579 3 O4'-C4'-C3' 90.328 -10.837 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . 0.632 ' OP1' " H4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.505 -1.862 2 C1'-O4'-C4' 116.571 7.746 OUTLIER-DELTA 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 4 4 . 1 . 018 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.534 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.967 1 O4'-C4'-C3' 91.635 -9.904 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.509 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 117.354 8.616 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.575 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.502 -2.053 3 O4'-C4'-C3' 90.819 -10.487 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 018 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.778 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.015 2 O4'-C4'-C3' 91.628 -9.909 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 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 -0.334 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.3 m -140.47 118.55 11.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.411 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.5 m -131.02 152.97 38.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -140.4 155.71 23.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.364 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 97.6 p -107.59 139.47 42.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.976 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -123.25 164.3 16.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.487 1.117 . . . . 0.0 111.026 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.49 -59.38 1.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 0.797 . . . . 0.0 110.298 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt 62.63 66.53 0.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -172.82 87.43 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -170.45 95.74 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.242 -179.919 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -175.1 104.03 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -149.43 75.6 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.262 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -172.85 -163.73 27.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.521 1.138 . . . . 0.0 111.019 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -155.04 -151.39 5.83 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -111.52 98.56 7.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 0.792 . . . . 0.0 110.278 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.418 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 6.9 mtm-85 -102.15 173.49 6.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -125.74 122.24 35.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -109.83 50.58 0.79 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.285 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.8 m 65.28 -74.58 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.966 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 27.8 pt20 -166.89 30.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 110.285 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.792 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.4 OUTLIER -44.88 96.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 2.8 m-20 -73.94 156.61 37.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -67.8 -3.97 11.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -133.09 27.95 4.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 20.8 mt-30 -115.85 -178.39 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 36.7 t -112.39 147.92 35.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 108.286 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.792 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -106.94 19.84 19.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 2.2 t80 -124.14 -64.21 1.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 111.024 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.617 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.2 p -87.35 -36.87 17.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 108.231 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.617 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 96.66 31.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -93.76 175.55 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' HG2' ' CG ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -125.4 120.36 30.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.99 -46.42 0.88 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.393 1.058 . . . . 0.0 111.045 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.6 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -112.78 173.89 6.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 0.796 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.9 m95 -110.79 166.24 11.19 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.635 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.71 -40.84 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 mmtt -67.94 -7.81 31.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.13 24.97 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.26 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.6 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -70.85 126.03 92.09 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.408 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.05 0.6 8.73 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.999 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -83.73 -19.71 34.71 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.9 mtmt -56.51 109.44 1.69 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 117.42 4.91 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.456 1.766 . . . . 0.0 111.069 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.96 120.34 4.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.612 1.195 . . . . 0.0 110.323 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -56.61 176.56 1.01 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 171.04 70.12 Favored 'Cis proline' 0 C--N 1.361 1.184 0 C-N-CA 121.016 -2.493 . . . . 0.0 111.052 -0.002 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.7 161.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 110.313 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.51 -114.83 1.32 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 150.07 37.9 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.453 1.765 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ARG . . . . . 0.443 ' NH1' ' HB2' ' A' ' 50' ' ' ARG . 0.4 OUTLIER 64.31 143.05 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -53.68 0.1 OUTLIER 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 111.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 54.22 80.38 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 110.255 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.405 HG23 ' N ' ' A' ' 54' ' ' SER . 8.5 t -112.55 -47.57 3.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.485 179.927 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.405 ' N ' HG23 ' A' ' 53' ' ' THR . 0.3 OUTLIER -134.23 -58.32 0.84 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.941 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 20.8 tp -44.42 138.79 3.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 0.0 109.284 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.2 tt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.961 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.944 3 O4'-C4'-C3' 90.824 -10.483 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 C1'-O4'-C4' 115.409 6.455 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.01 1 O4'-C4'-C3' 90.921 -10.414 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.562 " C5'" HO2' ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 C1'-O4'-C4' 117.236 8.484 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 O4'-C4'-C3' 91.432 -10.049 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.635 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.954 3 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 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 -0.33 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 t -68.21 141.88 55.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.32 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 79.5 t -77.03 121.83 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.0 p -113.27 -35.65 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 54.7 p -56.52 124.73 19.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.007 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.63 -143.55 3.78 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.444 1.09 . . . . 0.0 110.991 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.0 tm0? -142.11 115.76 9.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 0.736 . . . . 0.0 110.304 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.92 -73.46 0.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 mm100 -148.48 121.56 8.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -142.1 111.21 6.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -122.19 143.76 49.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 110.29 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.25 167.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.279 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.72 89.73 1.29 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.567 1.167 . . . . 0.0 111.022 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -75.22 169.21 54.72 Favored Glycine 0 CA--C 1.529 0.941 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.6 mt-10 -137.73 107.67 6.33 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.465 0.744 . . . . 0.0 110.296 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -175.84 152.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 110.245 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.19 151.14 0.11 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.463 ' HG2' ' C5 ' ' B' ' 308' ' ' ' U' . 3.6 mtt85 -93.64 50.82 1.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.352 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 t 44.0 -95.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.556 1.16 . . . . 0.0 109.996 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 18' ' ' ARG . 15.3 tp60 -142.65 53.41 1.41 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 110.227 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.618 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -51.11 102.42 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -82.78 148.36 27.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.261 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -65.15 -8.95 19.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -124.61 29.94 6.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.217 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 51.1 mt-30 -122.56 175.72 6.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.42 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 49.7 t -100.61 133.91 44.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.292 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.618 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -100.14 29.98 4.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 26.1 t80 -127.9 -64.51 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 111.069 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.54 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.06 -20.59 21.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 108.311 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 88.34 22.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.54 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.3 mm-40 -77.56 -175.43 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 15.4 ttpp -139.61 121.88 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.27 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.29 -46.6 1.07 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.4 p-80 -107.75 159.46 16.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.564 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m95 -97.56 161.25 13.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 107.977 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.507 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.95 -36.65 75.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -65.15 -11.15 37.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.73 30.23 4.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.6 t -70.09 131.96 88.59 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.279 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.429 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 1.32 7.85 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -89.08 -21.79 23.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.455 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 27.2 mttt -45.35 103.65 0.35 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.91 -36.82 2.4 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.471 1.774 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.57 114.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.246 179.936 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.89 175.84 14.06 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.52 1.137 . . . . 0.0 111.085 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 133.2 30.32 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.024 -2.49 . . . . 0.0 111.007 0.02 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.22 163.26 40.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.251 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 126.54 146.66 6.61 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.583 1.177 . . . . 0.0 110.997 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 123.55 7.99 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.53 1.805 . . . . 0.0 111.027 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.5 tpp180 -148.45 123.83 5.1 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.105 . . . . 0.0 110.336 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 96.98 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.461 1.769 . . . . 0.0 110.947 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 66.88 116.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 m -93.35 90.07 6.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 70.5 m -75.33 -58.52 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 110.025 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 11.0 mt 67.0 166.83 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.481 HD23 ' C ' ' A' ' 56' ' ' LEU . 2.2 tt . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.91 1 C1'-O4'-C4' 114.212 5.124 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 305' ' ' ' A' . . . . . 0.555 " C5'" " O2'" ' B' ' 305' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.494 3.385 3 O4'-C4'-C3' 91.81 -9.779 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 4 4 . 1 . 020 nuclear build full ' B' B ' 306' ' ' ' U' . . . . . 0.605 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.876 1 O4'-C4'-C3' 91.27 -10.164 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 307' ' ' ' C' . . . . . 0.507 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.943 2 C1'-O4'-C4' 117.28 8.533 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 308' ' ' ' U' . . . . . 0.463 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 O4'-C4'-C3' 91.982 -9.656 . 0.014 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 309' ' ' ' G' . . . . . 0.462 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.917 1 O4'-C4'-C3' 90.347 -10.824 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.7 t0 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.278 -0.638 . . . . 0.0 109.278 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.13 -7.68 19.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -129.43 28.73 5.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.7 -175.82 2.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.9 t -115.43 131.49 56.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.292 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.55 33.0 2.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.404 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 24.9 t80 -129.7 -62.48 0.96 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.967 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.9 p -94.95 -22.91 17.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 90.5 24.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.437 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 29.9 tt0 -83.8 166.74 17.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -125.63 120.83 31.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.25 -38.27 1.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 110.987 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.507 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.3 p-80 -117.21 157.25 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 109.601 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m95 -93.46 159.49 15.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.002 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.31 -42.17 81.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.87 -11.56 39.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -123.54 17.92 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.507 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.7 t -64.42 129.69 94.29 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.289 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 1.01 8.25 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.51 1.795 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 31.7 t0 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.411 -0.588 . . . . 0.0 109.411 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -66.94 -5.68 13.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -130.99 28.62 4.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.577 1.173 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 21.4 mt-30 -111.27 178.81 4.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.2 t -111.83 135.18 52.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 108.305 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.41 34.07 2.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 10.7 t80 -132.98 -63.79 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.8 p -93.17 -23.46 18.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 108.248 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.31 24.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.471 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 10.9 tm-20 -81.54 166.8 19.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.471 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 22.3 ttpp -120.33 107.09 12.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 0.0 109.263 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 152.65 -50.19 0.51 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.538 1.148 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.546 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 44.6 p-80 -109.19 176.1 5.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.627 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.6 m95 -112.49 164.86 12.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 108.023 179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . 0.414 ' HA ' ' HB2' ' A' ' 39' ' ' CYS . . . -58.73 -36.84 74.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.6 mmtm -64.54 -11.24 32.35 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.506 1.129 . . . . 0.0 109.36 179.958 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -134.34 33.48 3.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.546 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -74.81 129.05 84.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 108.297 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.448 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.96 0.38 8.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.475 1.776 . . . . 0.0 111.001 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.329 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.428 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 11.9 t0 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.231 -0.655 . . . . 0.0 109.231 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -7.23 24.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -129.73 25.33 5.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.469 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 1.9 mt-30 -111.51 -176.4 2.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -111.46 134.82 52.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.36 29.44 5.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.238 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 36.3 t80 -126.39 -63.89 1.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.579 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -89.47 -28.01 19.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 108.251 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.579 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 93.88 27.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.261 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -92.92 177.59 6.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.478 1.111 . . . . 0.0 110.275 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.469 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -133.12 131.94 41.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 124.83 -22.97 6.33 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.0 p-80 -135.23 159.63 40.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 0.76 . . . . 0.0 109.521 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -97.51 159.78 14.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 108.049 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.29 -34.81 72.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -10.05 39.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.58 26.67 4.06 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.469 1.105 . . . . 0.0 109.346 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 46.6 t -63.52 129.52 93.7 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 108.28 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.53 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.82 8.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.8 tttp . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.98 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.494 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.329 -0.619 . . . . 0.0 109.329 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.76 -5.96 14.08 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.57 1.169 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.19 28.37 3.77 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.494 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.92 119.58 35.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.315 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 39.0 t -53.01 143.86 16.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 108.276 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.7 23.91 12.63 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.963 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -128.65 -65.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.418 1.074 . . . . 0.0 111.027 179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.95 -27.56 20.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.313 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.24 27.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.479 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.4 mt-10 -96.8 123.15 40.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.25 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.82 126.83 31.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.7 -42.19 1.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.439 1.087 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.5 p-80 -121.38 175.69 6.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 0.795 . . . . 0.0 109.609 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.7 m0 -107.05 163.52 12.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 107.982 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.28 -39.82 80.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.914 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.6 -7.75 35.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 109.244 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.18 23.23 6.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.441 1.088 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.41 124.12 87.32 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.561 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.0 0.11 9.31 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.516 1.798 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 17.2 t0 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 109.302 -0.629 . . . . 0.0 109.302 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.4 mmm180 -63.38 -10.6 17.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.085 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.91 32.28 5.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -123.48 177.22 5.74 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.269 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.4 t -108.04 129.89 55.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 108.323 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.23 34.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.8 t80 -130.17 -58.47 1.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.085 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.532 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.6 p -99.97 -20.3 16.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 108.312 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER 89.27 24.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.532 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.2 mm-40 -79.12 -176.68 5.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -139.5 119.83 13.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.55 -46.95 1.04 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.7 p-80 -106.15 160.56 15.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.612 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -97.77 160.59 14.22 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.11 -36.49 75.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.21 -11.0 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.132 . . . . 0.0 109.379 179.928 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -131.52 26.29 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.561 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -64.43 127.02 91.77 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.042 . . . . 0.0 108.296 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.488 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.91 0.53 8.75 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.464 1.77 . . . . 0.0 111.039 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.44 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 2.8 t0 . . . . . 0 N--CA 1.454 -0.259 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.66 -6.74 21.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.282 -179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.18 25.86 5.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.44 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 9.2 mt-30 -109.89 -178.05 3.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.584 1.177 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -112.6 133.54 54.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 108.274 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.11 33.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 6.7 t80 -133.07 -65.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.59 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.5 p -92.83 -12.94 29.83 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.559 1.162 . . . . 0.0 108.252 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.434 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.11 24.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.59 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.5 mm-40 -76.21 -176.34 3.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -140.95 113.35 8.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.222 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.01 -37.24 1.73 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.985 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.586 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.8 p-80 -118.86 172.69 7.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.574 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -108.49 161.26 15.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 107.997 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -40.25 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.306 -179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -64.7 -11.55 37.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -131.35 30.19 4.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.586 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -69.87 127.31 92.57 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.492 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 1.02 8.17 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.414 1.744 . . . . 0.0 111.015 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.6 mmm180 -71.42 2.89 4.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -137.0 19.0 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -119.57 122.03 40.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.355 179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 46.6 t -54.41 159.31 2.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.24 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -109.37 -28.7 8.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.3 t80 -69.85 -64.56 0.86 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.652 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -88.25 -45.11 10.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.419 1.074 . . . . 0.0 108.259 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.652 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.0 OUTLIER 101.33 33.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.514 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -105.42 130.08 53.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.88 133.27 40.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.66 -47.71 0.93 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.7 p-80 -119.67 175.41 5.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 0.0 109.624 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.1 m0 -111.07 162.87 14.45 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.067 -1.086 . . . . 0.0 108.067 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.73 -39.48 77.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.411 ' HD2' ' N ' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -65.3 -10.41 32.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.01 29.94 4.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.907 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.4 t -71.13 127.45 91.52 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 108.3 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.5 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.01 0.87 8.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 2.4 m-20 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.4 -6.45 14.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -127.36 29.02 5.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.403 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 0.1 OUTLIER -115.08 174.29 6.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.4 t -107.23 130.0 54.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 108.256 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.85 34.37 1.36 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.396 1.06 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.408 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 12.7 t80 -131.74 -63.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.15 . . . . 0.0 111.023 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.514 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.2 p -100.69 -9.3 21.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 108.326 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.422 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 77.14 21.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.539 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.4 tp10 -81.91 135.12 35.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.403 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 3.9 ttpp -93.08 118.47 31.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -51.55 0.67 Allowed Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -108.86 167.94 9.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 0.787 . . . . 0.0 109.577 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.9 m95 -102.95 161.5 13.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.047 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.4 -36.99 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 61.4 mmtt -63.6 -12.88 36.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 109.237 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -132.47 33.13 3.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.571 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -72.14 125.85 91.35 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 0.0 108.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.0 0.6 8.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 21.2 mmm180 -66.32 -7.65 20.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 1.172 . . . . 0.0 110.274 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -125.92 28.2 6.18 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.43 1.082 . . . . 0.0 109.274 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -115.84 -176.87 3.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -116.03 127.86 55.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 108.292 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.05 34.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.6 t80 -129.99 -61.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -97.19 -24.84 15.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 108.307 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.3 mmpt? 92.77 25.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.481 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 5.4 tm-20 -86.27 166.22 15.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.481 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -122.71 122.23 38.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.33 -41.32 1.47 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -115.47 164.4 14.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.735 . . . . 0.0 109.631 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -101.3 160.08 14.72 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.81 -36.72 74.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' HD3' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -66.19 -10.11 38.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.3 27.16 4.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.9 t -64.92 126.38 91.01 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 0.0 108.326 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.483 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.01 0.52 8.81 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 110.951 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 64.5 m-20 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -70.77 0.69 6.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p-10 -132.55 22.3 4.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.321 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.5 mt-30 -118.54 -173.67 2.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.238 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 42.6 t -117.1 158.31 24.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.4 -28.95 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.363 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.415 ' HB3' ' SG ' ' A' ' 39' ' ' CYS . 6.4 t80 -64.85 -60.05 3.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.646 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.7 p -94.48 -40.95 9.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.358 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.646 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.5 mmtt 99.56 31.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.553 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.7 tt0 -90.21 -171.34 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.33 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.402 ' HD3' ' N ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -133.96 125.07 27.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.332 179.918 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.69 -47.62 0.99 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.4 p-80 -111.62 167.75 10.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.58 0.812 . . . . 0.0 109.543 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -106.59 162.43 13.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 107.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.85 -38.87 76.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.6 mmtm -63.24 -11.42 21.23 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 1.087 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -134.47 34.68 3.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 109.304 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -74.98 131.32 79.14 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 108.277 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.422 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.07 0.62 8.71 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.576 1.83 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.407 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 4.5 t0 . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.262 -0.644 . . . . 0.0 109.262 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.82 -6.09 14.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -131.92 27.16 4.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.407 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 5.0 mt-30 -119.65 -173.59 2.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.449 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 35.4 t -111.78 149.98 30.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.258 -179.883 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -108.8 22.45 15.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -129.27 -59.54 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 111.008 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.591 ' O ' ' HB2' ' A' ' 30' ' ' LYS . 28.5 p -94.26 -30.11 14.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.591 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 17.2 mmtm 90.13 28.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.462 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 9.6 tt0 -85.18 171.23 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.315 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 13.6 pttm -124.15 121.77 36.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.97 -45.29 1.13 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.5 p-80 -111.27 161.63 15.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 0.736 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.3 m95 -102.43 166.04 10.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 108.04 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.33 -39.14 75.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.557 1.161 . . . . 0.0 109.256 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.4 mmtm -64.87 -10.96 32.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.13 30.97 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.6 t -72.31 119.69 76.26 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.305 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.541 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 -0.04 9.5 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.462 1.77 . . . . 0.0 111.006 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.5 t70 . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.54 -6.75 16.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.248 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -128.33 28.46 5.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.138 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.4 OUTLIER -114.78 -175.71 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.551 1.157 . . . . 0.0 110.32 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -111.17 146.16 37.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.281 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -112.46 29.73 7.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 16.4 t80 -131.6 -62.85 0.85 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 111.049 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.452 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -91.09 -19.9 22.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 108.339 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.452 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.44 23.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.476 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 26.4 tt0 -85.46 168.51 14.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG3' ' A' ' 25' ' ' GLN . 12.7 tttt -127.24 126.35 42.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.21 -31.17 3.2 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.4 p-80 -124.95 164.57 19.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 0.742 . . . . 0.0 109.621 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -99.92 159.5 15.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 108.062 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -55.42 -45.8 76.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.324 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -14.33 38.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -120.74 20.73 11.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.555 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.1 t -68.09 132.22 91.99 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 1.19 8.03 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.468 1.773 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.0 tttp . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.973 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.237 0 N-CA-C 109.268 -0.642 . . . . 0.0 109.268 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.22 -7.49 13.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -129.75 32.09 4.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.32 -176.95 3.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -113.17 138.61 49.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.31 27.79 6.45 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.43 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 5.5 t80 -128.47 -66.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.6 p -95.25 -16.99 22.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 108.286 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 84.62 19.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.562 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 8.4 tp10 -72.61 153.49 41.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 2.2 ttpm? -110.34 117.02 32.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.45 -46.24 1.02 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.98 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 8.1 p-80 -110.86 169.28 8.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 0.782 . . . . 0.0 109.592 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.2 m95 -107.06 165.29 11.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 107.951 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.41 -42.31 82.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.39 -11.01 49.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -126.85 23.65 6.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.488 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -72.84 130.39 85.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 1.07 8.1 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.418 1.746 . . . . 0.0 111.049 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.3 tttm . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.992 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.496 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.303 -0.628 . . . . 0.0 109.303 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.71 -6.04 14.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 110.234 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.14 28.34 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.496 ' CG ' ' OD2' ' A' ' 22' ' ' ASP . 0.2 OUTLIER -116.79 119.53 35.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.367 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 38.9 t -52.94 143.86 16.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -104.67 23.88 12.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -128.6 -65.25 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 111.021 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.94 -27.44 20.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 108.366 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.14 27.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.3 mt-10 -96.79 123.09 40.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.73 126.83 31.25 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.596 1.185 . . . . 0.0 109.33 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.76 -42.33 1.11 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.477 1.111 . . . . 0.0 110.934 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.7 p-80 -121.26 175.71 5.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 0.745 . . . . 0.0 109.64 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -107.13 163.53 12.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.26 -39.81 80.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.56 -7.85 36.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.466 1.104 . . . . 0.0 109.35 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.13 23.29 6.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 109.332 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.613 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.39 124.15 87.39 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.368 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.564 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.0 Cg_endo -75.11 0.16 9.28 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.524 1.802 . . . . 0.0 110.956 -179.899 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.348 -0.612 . . . . 0.0 109.348 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 mmm180 -70.29 -3.61 18.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 110.333 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -129.72 17.76 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.926 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.454 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.3 tt0 -117.25 122.97 45.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.416 1.073 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.477 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 23.4 t -46.51 154.87 0.26 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 108.237 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.96 -18.66 12.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 3.3 t80 -77.89 -59.16 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.955 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.613 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.6 p -96.51 -37.19 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 108.303 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.613 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 97.75 28.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.323 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.486 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -94.04 121.56 35.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.454 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 2.5 ttmt -74.02 125.03 27.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.9 -55.18 0.65 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 111.056 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.556 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.0 p-80 -107.43 159.42 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.566 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -95.05 165.9 12.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 107.992 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.53 -38.89 78.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.77 -10.25 45.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -125.5 23.75 7.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.556 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 33.4 t -73.38 130.24 84.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 108.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 39' ' ' CYS . 18.3 Cg_endo -75.01 0.3 9.08 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.506 1.793 . . . . 0.0 110.963 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.616 1.197 . . . . 0.0 109.305 -179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.265 -0.642 . . . . 0.0 109.265 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -65.38 -9.47 25.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.243 -179.948 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.02 29.44 5.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -109.58 -177.38 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.338 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.4 t -116.61 126.11 52.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 108.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -93.25 32.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.43 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 14.6 t80 -130.04 -63.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 111.0 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -97.83 -11.17 23.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 108.27 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.3 21.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 21.4 tp10 -80.45 157.24 26.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -116.3 120.48 39.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.932 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.27 -42.67 1.28 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.436 1.085 . . . . 0.0 111.021 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.519 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.5 p-80 -115.22 164.75 13.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.452 0.737 . . . . 0.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.44 157.73 16.22 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.73 -36.61 74.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.95 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 39.1 mmtt -64.31 -12.03 37.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.42 31.53 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.252 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.519 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.4 t -69.82 132.38 88.86 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 108.288 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 1.36 7.8 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.521 1.801 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.4 tttt . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.343 -179.989 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.437 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -5.24 20.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.244 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -125.76 22.13 7.55 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.555 1.159 . . . . 0.0 109.369 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.446 ' CG ' ' HG2' ' A' ' 32' ' ' LYS . 8.6 mt-30 -110.09 175.26 5.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.437 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 48.7 t -106.2 134.51 49.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 108.23 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.1 25.73 3.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.387 1.054 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.402 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 39.1 t80 -128.73 -64.29 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.984 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.8 p -92.97 -32.49 14.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 95.41 26.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tm-20 -84.65 171.36 12.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 4.2 mttt -122.22 124.22 43.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.22 -50.56 0.88 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.569 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 11.6 p-80 -106.45 158.01 17.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 0.763 . . . . 0.0 109.576 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m95 -98.78 166.01 11.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 108.002 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.02 -38.67 76.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.1 mttp -65.21 -10.97 35.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.386 179.943 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -131.28 30.36 4.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 0.0 109.369 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.569 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -73.9 124.21 89.97 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.416 1.072 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 37.7 ttpt . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 -179.985 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.317 -0.624 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -68.81 -3.48 12.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -134.42 23.67 3.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.094 . . . . 0.0 109.241 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 3.6 mt-30 -118.86 122.79 43.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.489 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 17.9 t -46.71 154.12 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.62 -15.61 13.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.9 t80 -82.96 -63.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 111.018 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -91.94 -32.17 15.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 108.262 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.2 ttmt 93.79 24.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.238 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.596 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.9 tt0 -86.32 127.03 34.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.47 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -80.64 122.96 27.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.62 -53.92 0.68 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.531 1.144 . . . . 0.0 111.036 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.596 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.5 p-80 -107.69 161.26 15.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.0 m95 -96.97 164.24 12.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 107.961 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.64 -39.8 77.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.261 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.92 -13.32 33.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -127.24 28.95 5.65 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.5 t -71.98 122.35 87.08 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.463 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.06 0.15 9.28 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.344 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 2.8 m-20 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -67.8 -3.97 11.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -133.09 27.95 4.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 20.8 mt-30 -115.85 -178.39 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 36.7 t -112.39 147.92 35.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 108.286 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.94 19.84 19.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.348 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 2.2 t80 -124.14 -64.21 1.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.617 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.2 p -87.35 -36.87 17.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 108.231 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.617 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 96.66 31.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -93.76 175.55 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.467 ' HG2' ' CG ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -125.4 120.36 30.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.99 -46.42 0.88 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.393 1.058 . . . . 0.0 111.045 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.6 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -112.78 173.89 6.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 0.796 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.9 m95 -110.79 166.24 11.19 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.71 -40.84 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 mmtt -67.94 -7.81 31.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.13 24.97 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.26 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.6 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -70.85 126.03 92.09 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.408 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.05 0.6 8.73 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.999 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.1 tttt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.261 -0.644 . . . . 0.0 109.261 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -65.15 -8.95 19.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -124.61 29.94 6.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.217 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 51.1 mt-30 -122.56 175.72 6.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.42 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 49.7 t -100.61 133.91 44.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.292 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.14 29.98 4.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.42 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 26.1 t80 -127.9 -64.51 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 111.069 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.54 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.06 -20.59 21.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 108.311 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 88.34 22.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.54 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.3 mm-40 -77.56 -175.43 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 15.4 ttpp -139.61 121.88 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.27 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.29 -46.6 1.07 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.4 p-80 -107.75 159.46 16.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.564 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m95 -97.56 161.25 13.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 107.977 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.95 -36.65 75.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -65.15 -11.15 37.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.73 30.23 4.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.6 t -70.09 131.96 88.59 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.279 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.429 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 1.32 7.85 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.1 tttp . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 179.968 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.414 HG23 ' O ' ' A' ' 2' ' ' THR . 3.4 t -158.64 110.44 2.2 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.502 1.126 . . . . 0.0 110.366 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.7 p -171.84 153.43 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 0.0 109.265 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 29.2 m -113.57 -43.07 4.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.448 1.093 . . . . 0.0 109.339 179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 177.62 92.44 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 0.0 109.941 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 38.54 -127.3 1.79 Allowed Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.499 1.124 . . . . 0.0 111.006 179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER 65.62 136.72 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.541 0.789 . . . . 0.0 110.303 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -161.94 65.05 0.24 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -135.18 159.7 40.69 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.482 1.114 . . . . 0.0 110.295 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.3 t0 -173.35 137.31 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.296 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 41.8 ttm-85 -166.99 144.85 4.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.551 1.157 . . . . 0.0 110.284 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.5 tp60 -91.44 -60.78 1.8 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.334 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.17 149.67 14.63 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.527 1.142 . . . . 0.0 111.034 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -135.17 -115.02 1.46 Allowed Glycine 0 CA--C 1.53 0.978 0 N-CA-C 111.049 -0.82 . . . . 0.0 111.049 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 15.6 tm-20 -38.93 126.21 1.55 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 0.751 . . . . 0.0 110.27 179.941 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.34 98.86 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.468 1.105 . . . . 0.0 110.297 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 6.3 ttt85 -57.73 146.56 30.73 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 110.316 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.611 ' CG ' HD12 ' A' ' 21' ' ' LEU . 0.0 OUTLIER -90.33 36.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.489 1.118 . . . . 0.0 110.289 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.415 ' C ' ' O ' ' A' ' 18' ' ' ARG . 53.4 p 38.2 -148.07 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.524 1.14 . . . . 0.0 110.01 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.409 ' O ' ' C ' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -95.68 40.27 1.12 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.461 1.1 . . . . 0.0 110.313 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.611 HD12 ' CG ' ' A' ' 18' ' ' ARG . 0.5 OUTLIER -40.03 102.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 109.285 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.439 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 6.7 t0 -81.58 152.48 27.19 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.278 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -66.13 -7.68 19.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.153 . . . . 0.0 110.306 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.0 p30 -129.43 28.73 5.17 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 109.32 179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -111.7 -175.82 2.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.458 1.099 . . . . 0.0 110.329 179.955 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.9 t -115.43 131.49 56.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.468 1.105 . . . . 0.0 108.292 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.52 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -99.55 33.0 2.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 0.0 109.315 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.603 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 24.9 t80 -129.7 -62.48 0.96 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.525 1.141 . . . . 0.0 110.967 -179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.536 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.9 p -94.95 -22.91 17.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 108.267 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.536 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 90.5 24.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 109.295 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.437 ' CG ' ' N ' ' A' ' 32' ' ' LYS . 29.9 tt0 -83.8 166.74 17.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 110.324 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.437 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -125.63 120.83 31.81 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 109.28 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.25 -38.27 1.85 Allowed Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.476 1.11 . . . . 0.0 110.987 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.507 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 7.3 p-80 -117.21 157.25 26.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 0.754 . . . . 0.0 109.601 -179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.2 m95 -93.46 159.49 15.22 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.487 1.117 . . . . 0.0 108.002 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.503 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.31 -42.17 81.28 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.307 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.87 -11.56 39.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 109.332 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -123.54 17.92 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.515 1.134 . . . . 0.0 109.311 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.507 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.7 t -64.42 129.69 94.29 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.51 1.131 . . . . 0.0 108.289 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 1.01 8.25 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.51 1.795 . . . . 0.0 111.007 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.496 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 0.2 OUTLIER -95.88 -20.23 18.94 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 1.135 . . . . 0.0 109.303 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 4.8 mtmt -73.16 114.0 27.15 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.305 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 -56.33 0.07 OUTLIER 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.458 1.767 . . . . 0.0 110.969 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -165.64 144.4 6.17 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.527 1.142 . . . . 0.0 110.277 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -132.86 176.22 19.62 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.502 1.126 . . . . 0.0 110.991 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 162.4 92.93 Favored 'Cis proline' 0 C--N 1.36 1.148 0 C-N-CA 121.03 -2.488 . . . . 0.0 110.995 -0.044 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.01 151.26 26.59 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.522 1.139 . . . . 0.0 110.295 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 84.69 80.98 1.07 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.55 1.156 . . . . 0.0 111.032 -179.966 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 93.71 0.96 Allowed 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.472 1.775 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 13.6 mtp180 -126.22 95.48 38.82 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.471 1.107 . . . . 0.0 110.337 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.92 69.99 5.35 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.47 1.773 . . . . 0.0 111.0 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.2 mm-40 -124.52 86.21 2.53 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 0.0 110.312 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 52.4 m -88.56 68.48 8.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 0.0 110.418 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.2 m -158.47 90.0 1.0 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.973 -179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.4 tp -171.45 -63.99 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.099 . . . . 0.0 109.292 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 8.7 mp . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.467 1.104 . . . . 0.0 109.326 -179.974 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.048 2 C1'-O4'-C4' 116.946 8.162 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 115.828 6.92 . 0.01 1[ . 0.0 . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.603 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.281 -9.442 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.901 2 C1'-O4'-C4' 117.059 8.288 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.452 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.029 2 O4'-C4'-C3' 92.075 -9.589 . 0.01 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.503 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.947 1 O4'-C4'-C3' 91.033 -10.333 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.312 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.6 m -113.43 107.75 16.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.557 1.16 . . . . 0.0 110.392 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 27.7 m -137.26 173.72 12.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.589 1.181 . . . . 0.0 109.325 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.3 p -107.12 149.72 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.275 -179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -144.91 168.39 20.35 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 110.021 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 160.37 142.33 3.36 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.42 1.075 . . . . 0.0 111.053 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -48.88 110.99 0.41 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.581 0.812 . . . . 0.0 110.314 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.1 ttpm? -131.37 68.36 1.49 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 109.241 -179.931 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 9.5 mp0 -58.44 97.7 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.497 1.123 . . . . 0.0 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 56.0 p30 -163.68 165.45 23.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.462 1.102 . . . . 0.0 109.331 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -105.61 114.21 28.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.535 1.147 . . . . 0.0 110.239 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.6 tm0? -151.84 139.02 19.25 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.46 1.1 . . . . 0.0 110.206 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 152.09 147.85 4.69 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.479 1.112 . . . . 0.0 111.031 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 143.77 -173.46 24.62 Favored Glycine 0 CA--C 1.53 0.973 0 N-CA-C 111.043 -0.823 . . . . 0.0 111.043 -179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.1 mt-10 -75.6 147.6 39.47 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.519 0.776 . . . . 0.0 110.268 179.996 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 41.4 mtt180 -115.77 107.23 14.78 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.486 1.116 . . . . 0.0 110.315 179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -178.45 155.5 0.87 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.467 1.105 . . . . 0.0 110.345 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.9 mtt85 -129.11 57.37 1.64 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.51 1.131 . . . . 0.0 110.263 -179.89 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 46.43 54.05 9.02 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 0.0 110.03 -179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.8 mt-30 45.21 41.05 5.56 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.148 . . . . 0.0 110.258 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -47.44 109.26 0.2 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.506 1.128 . . . . 0.0 109.319 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 31.7 t0 -76.63 148.71 36.75 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 109.411 179.899 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.7 mmt180 -66.94 -5.68 13.64 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 110.282 -179.953 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.1 m-20 -130.99 28.62 4.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.577 1.173 . . . . 0.0 109.332 179.923 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 21.4 mt-30 -111.27 178.81 4.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 0.0 110.283 -179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.2 t -111.83 135.18 52.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 0.0 108.305 -179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.41 34.07 2.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.516 1.135 . . . . 0.0 109.291 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.402 ' HA ' " O2'" ' B' ' 306' ' ' ' U' . 10.7 t80 -132.98 -63.79 0.76 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.514 1.134 . . . . 0.0 111.011 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.505 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.8 p -93.17 -23.46 18.56 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.512 1.133 . . . . 0.0 108.248 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.505 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.31 24.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.478 1.111 . . . . 0.0 109.317 -179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.471 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 10.9 tm-20 -81.54 166.8 19.94 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.149 . . . . 0.0 110.332 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.471 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 22.3 ttpp -120.33 107.09 12.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.565 1.166 . . . . 0.0 109.263 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 152.65 -50.19 0.51 Allowed Glycine 0 CA--C 1.531 1.058 0 O-C-N 124.538 1.148 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.546 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 44.6 p-80 -109.19 176.1 5.21 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 0.786 . . . . 0.0 109.627 179.972 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.735 ' CZ3' ' C4 ' ' B' ' 309' ' ' ' G' . 7.6 m95 -112.49 164.86 12.79 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 108.023 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.733 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.73 -36.84 74.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 109.261 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.536 ' NZ ' " H2'" ' B' ' 307' ' ' ' C' . 14.6 mmtm -64.54 -11.24 32.35 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.506 1.129 . . . . 0.0 109.36 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -134.34 33.48 3.31 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.551 1.157 . . . . 0.0 109.257 -179.96 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.546 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.6 t -74.81 129.05 84.23 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 108.297 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.448 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.96 0.38 8.95 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.475 1.776 . . . . 0.0 111.001 179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.495 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 0.4 OUTLIER -95.67 -13.86 23.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.584 1.178 . . . . 0.0 109.329 179.953 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 9.3 mtpt -52.23 150.75 7.95 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.457 1.098 . . . . 0.0 109.314 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 -178.5 4.19 Favored 'Trans proline' 0 C--N 1.359 1.111 0 O-C-N 124.51 1.795 . . . . 0.0 111.027 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -55.15 116.41 2.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.106 . . . . 0.0 110.289 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -151.81 -178.8 26.9 Favored Glycine 0 CA--C 1.531 1.067 0 O-C-N 124.456 1.097 . . . . 0.0 110.973 -179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 -54.28 0.15 OUTLIER 'Cis proline' 0 C--N 1.36 1.148 0 C-N-CA 120.997 -2.501 . . . . 0.0 110.956 -0.029 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -165.27 162.91 20.08 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.465 1.103 . . . . 0.0 110.262 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -67.25 -98.83 0.03 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 111.021 179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . 0.41 ' O ' ' C ' ' A' ' 50' ' ' ARG . 18.2 Cg_endo -75.0 132.33 15.3 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.478 1.778 . . . . 0.0 110.943 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . 0.41 ' C ' ' O ' ' A' ' 49' ' ' PRO . 2.4 tpp180 -38.38 99.02 0.18 Allowed Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.468 1.105 . . . . 0.0 110.265 179.938 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.94 72.24 4.68 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.499 1.789 . . . . 0.0 111.049 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.2 tt0 42.24 77.09 0.06 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.423 1.077 . . . . 0.0 110.302 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.5 t -68.46 -17.77 64.27 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.563 1.164 . . . . 0.0 110.468 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 32.0 t -86.47 98.09 10.84 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.451 1.095 . . . . 0.0 109.995 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.2 tp -144.62 127.87 16.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.572 1.17 . . . . 0.0 109.312 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.4 mt . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.443 1.09 . . . . 0.0 109.242 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.005 2 O4'-C4'-C3' 92.188 -9.508 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.0 2 O4'-C4'-C3' 93.268 -8.737 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.495 ' O4 ' ' CD ' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.944 2 O4'-C4'-C3' 92.39 -9.365 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.733 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 C1'-O4'-C4' 117.172 8.413 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 O4'-C4'-C3' 91.494 -10.005 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.735 ' C4 ' ' CZ3' ' A' ' 35' ' ' TRP . . . . . . . . 0 C3'--C2' 1.504 -1.952 3 O4'-C4'-C3' 91.51 -9.993 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.333 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 24.1 m -138.56 134.64 34.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 1.149 . . . . 0.0 110.419 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.4 HG13 ' N ' ' A' ' 4' ' ' VAL . 7.1 p -160.18 -46.92 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.493 1.12 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.4 ' N ' HG13 ' A' ' 3' ' ' VAL . 7.6 p -76.1 143.02 13.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.388 1.055 . . . . 0.0 109.292 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 73.04 -60.16 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.56 1.163 . . . . 0.0 109.966 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.13 102.89 0.08 OUTLIER Glycine 0 CA--C 1.529 0.955 0 O-C-N 124.469 1.105 . . . . 0.0 110.992 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -125.3 149.6 47.91 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 0.776 . . . . 0.0 110.326 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.35 99.74 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 0.0 109.259 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -118.66 98.82 6.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.511 1.132 . . . . 0.0 110.338 179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -92.83 128.78 38.81 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.48 1.112 . . . . 0.0 109.284 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.24 135.86 33.25 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.493 1.121 . . . . 0.0 110.309 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -147.44 98.26 2.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.419 1.074 . . . . 0.0 110.324 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -176.37 -174.2 42.66 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.45 1.094 . . . . 0.0 110.978 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 160.69 -86.25 0.11 Allowed Glycine 0 CA--C 1.531 1.046 0 N-CA-C 110.932 -0.867 . . . . 0.0 110.932 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.2 pt-20 -108.94 54.92 0.64 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.445 0.732 . . . . 0.0 110.312 -179.94 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 60.7 mtt180 -110.73 137.59 48.19 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.539 1.149 . . . . 0.0 110.344 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -136.71 115.74 12.39 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.476 1.11 . . . . 0.0 110.263 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.569 ' HG2' ' C6 ' ' B' ' 308' ' ' ' U' . 0.4 OUTLIER -65.82 156.73 32.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.509 1.131 . . . . 0.0 110.319 -179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.462 ' O ' ' C ' ' A' ' 20' ' ' GLN . 67.4 m -40.02 96.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.54 0 O-C-N 124.509 1.131 . . . . 0.0 109.922 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.462 ' C ' ' O ' ' A' ' 19' ' ' SER . 18.5 pm0 33.99 52.32 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 0.0 110.298 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.808 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -84.86 91.71 8.08 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 0.0 109.321 179.987 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.445 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 11.9 t0 -71.6 156.37 39.48 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 1.144 . . . . 0.0 109.231 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -67.52 -7.23 24.22 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.498 1.124 . . . . 0.0 110.279 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 2.5 m-20 -129.73 25.33 5.35 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.512 1.132 . . . . 0.0 109.29 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.469 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 1.9 mt-30 -111.51 -176.4 2.93 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.494 1.121 . . . . 0.0 110.286 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 41.9 t -111.46 134.82 52.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.505 1.128 . . . . 0.0 108.347 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.808 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -102.36 29.44 5.19 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.484 1.115 . . . . 0.0 109.238 -179.917 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.609 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 36.3 t80 -126.39 -63.89 1.06 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.469 1.106 . . . . 0.0 110.961 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.579 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.6 p -89.47 -28.01 19.97 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.562 1.164 . . . . 0.0 108.251 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.579 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 93.88 27.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.544 1.152 . . . . 0.0 109.261 179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER -92.92 177.59 6.03 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.478 1.111 . . . . 0.0 110.275 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.469 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -133.12 131.94 41.09 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.467 1.104 . . . . 0.0 109.299 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 124.83 -22.97 6.33 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.489 1.118 . . . . 0.0 110.985 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.0 p-80 -135.23 159.63 40.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 0.76 . . . . 0.0 109.521 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -97.51 159.78 14.71 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 0.0 108.049 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.501 ' O ' ' CE ' ' A' ' 42' ' ' LYS . . . -59.29 -34.81 72.75 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 1.116 . . . . 0.0 109.306 -179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -66.33 -10.05 39.09 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.493 1.121 . . . . 0.0 109.322 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.58 26.67 4.06 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.469 1.105 . . . . 0.0 109.346 179.937 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 46.6 t -63.52 129.52 93.7 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.518 1.136 . . . . 0.0 108.28 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.53 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.98 0.82 8.44 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.485 1.782 . . . . 0.0 110.985 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.512 ' CD ' ' O4 ' ' B' ' 306' ' ' ' U' . 1.8 tttp -110.6 12.85 22.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 0.0 109.306 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.501 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 0.6 OUTLIER -93.51 152.55 41.02 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.459 1.099 . . . . 0.0 109.317 -179.955 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 -172.1 1.16 Allowed 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.507 1.793 . . . . 0.0 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.7 ptm180 -174.97 56.59 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.477 1.11 . . . . 0.0 110.259 179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 80.12 178.68 51.95 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.45 1.094 . . . . 0.0 110.981 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -177.06 19.41 Favored 'Cis proline' 0 C--N 1.36 1.138 0 C-N-CA 120.987 -2.506 . . . . 0.0 111.004 -0.025 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -115.3 146.46 41.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.564 1.165 . . . . 0.0 110.32 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 156.58 172.73 24.23 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.464 1.103 . . . . 0.0 111.044 -179.914 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.07 145.89 31.73 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.51 1.795 . . . . 0.0 110.946 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.3 mmt180 -44.4 103.06 0.31 Allowed Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.466 1.104 . . . . 0.0 110.317 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -178.79 4.42 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.556 1.819 . . . . 0.0 110.987 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.857 ' O ' HG22 ' A' ' 53' ' ' THR . 95.2 mt-30 59.47 162.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.145 . . . . 0.0 110.344 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.857 HG22 ' O ' ' A' ' 52' ' ' GLN . 12.4 t 53.72 165.89 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.547 1.155 . . . . 0.0 110.426 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -80.5 161.32 24.91 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.47 1.107 . . . . 0.0 109.997 179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.5 pp -140.63 155.71 46.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.586 1.179 . . . . 0.0 109.309 -179.946 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 109.219 -179.905 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.009 1 O4'-C4'-C3' 90.035 -11.047 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . 0.445 " C3'" " H5'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.981 1 C1'-O4'-C4' 114.5 5.444 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.609 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.949 1 O4'-C4'-C3' 91.902 -9.713 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.436 ' OP2' ' CE1' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.953 2 C1'-O4'-C4' 116.834 8.037 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.569 ' C6 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.973 2 O4'-C4'-C3' 92.177 -9.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.445 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.951 1 O4'-C4'-C3' 90.184 -10.94 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.366 0 N-CA-C 109.33 -0.619 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.5 m -88.55 140.56 29.34 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.469 1.106 . . . . 0.0 110.376 -179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.6 p -73.34 146.72 10.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.437 1.085 . . . . 0.0 109.269 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.57 HG13 ' O ' ' A' ' 4' ' ' VAL . 12.2 p -163.16 62.28 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.502 1.126 . . . . 0.0 109.314 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -161.28 170.32 20.44 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.499 1.125 . . . . 0.0 109.953 -179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.54 -179.05 25.07 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.398 1.061 . . . . 0.0 111.044 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -154.95 124.49 6.46 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.483 0.755 . . . . 0.0 110.256 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -142.88 118.72 10.55 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.572 1.17 . . . . 0.0 109.298 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.03 157.67 41.73 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.281 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.0 p-10 -116.34 164.06 15.09 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 0.0 109.281 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.0 ttt180 -128.33 151.96 48.71 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.117 . . . . 0.0 110.289 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.3 pp0? -94.33 123.77 37.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.425 1.078 . . . . 0.0 110.298 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.61 -92.77 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.478 1.111 . . . . 0.0 111.025 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.5 96.39 0.1 Allowed Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.021 -0.832 . . . . 0.0 111.021 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -137.15 144.79 43.15 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 0.774 . . . . 0.0 110.334 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.35 -54.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.277 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 ttt-85 -85.33 133.32 34.15 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.549 1.156 . . . . 0.0 110.24 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.558 ' HD2' ' C6 ' ' B' ' 308' ' ' ' U' . 35.4 mmt-85 -105.69 47.68 0.87 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 110.317 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 44.68 50.63 8.48 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.01 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 43.59 46.37 6.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 0.0 110.28 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.547 HD21 ' O ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -49.5 104.23 0.06 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.494 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER -80.07 161.7 25.22 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.582 1.176 . . . . 0.0 109.329 -180.0 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.76 -5.96 14.08 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.57 1.169 . . . . 0.0 110.353 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.19 28.37 3.77 Favored 'General case' 0 C--N 1.326 -0.42 0 O-C-N 124.521 1.138 . . . . 0.0 109.272 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.547 ' O ' HD21 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -116.92 119.58 35.78 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.106 . . . . 0.0 110.315 179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 39.0 t -53.01 143.86 16.38 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.497 1.123 . . . . 0.0 108.276 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.502 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -104.7 23.91 12.63 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.499 1.124 . . . . 0.0 109.289 -179.963 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.576 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 4.0 t80 -128.65 -65.13 0.9 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.418 1.074 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.95 -27.56 20.85 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 108.313 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.24 27.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.325 -179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.479 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.4 mt-10 -96.8 123.15 40.42 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.496 1.122 . . . . 0.0 110.25 -179.918 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.82 126.83 31.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.536 1.147 . . . . 0.0 109.362 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.7 -42.19 1.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.439 1.087 . . . . 0.0 111.007 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.5 p-80 -121.38 175.69 6.03 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.551 0.795 . . . . 0.0 109.609 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.7 m0 -107.05 163.52 12.92 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.522 1.139 . . . . 0.0 107.982 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.644 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.28 -39.82 80.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 109.354 179.914 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.6 -7.75 35.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.423 1.077 . . . . 0.0 109.244 179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.18 23.23 6.05 Favored 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.441 1.088 . . . . 0.0 109.328 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.41 124.12 87.32 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 108.289 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.561 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.0 0.11 9.31 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.516 1.798 . . . . 0.0 111.01 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.97 -20.43 23.32 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.487 1.117 . . . . 0.0 109.232 -179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -53.71 108.3 1.08 Allowed Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 0.0 109.287 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 -63.74 0.03 OUTLIER 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.498 1.788 . . . . 0.0 110.994 -179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -179.77 155.56 0.64 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.442 1.089 . . . . 0.0 110.345 -180.0 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.0 -178.87 8.81 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.493 1.12 . . . . 0.0 110.979 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 167.41 80.53 Favored 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 121.084 -2.465 . . . . 0.0 110.995 0.028 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.38 129.73 37.02 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.364 179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -97.2 156.89 20.91 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.495 1.122 . . . . 0.0 110.992 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 166.69 28.62 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.461 1.769 . . . . 0.0 110.946 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -139.17 141.3 29.12 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.295 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.07 56.06 4.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.468 1.772 . . . . 0.0 110.945 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -156.88 90.05 1.12 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.139 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 45.7 p -87.2 -57.37 2.98 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.573 1.17 . . . . 0.0 110.44 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -161.19 165.32 29.58 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 109.967 -179.965 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 5.0 tt -128.8 104.43 7.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.467 1.105 . . . . 0.0 109.274 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.451 1.094 . . . . 0.0 109.316 179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.978 3 O4'-C4'-C3' 91.248 -10.18 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.085 2 C1'-O4'-C4' 116.749 7.943 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.576 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.951 1 O4'-C4'-C3' 91.577 -9.945 . 0.01 6g . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.466 " H4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.994 2 C1'-O4'-C4' 116.977 8.197 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.558 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.939 2 O4'-C4'-C3' 92.126 -9.553 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.644 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.02 3 O4'-C4'-C3' 90.974 -10.375 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 4.9 t -149.62 114.62 5.4 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.446 179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.445 ' O ' HG23 ' A' ' 3' ' ' VAL . 31.1 m -139.05 108.35 3.81 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 109.289 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 6.4 p -137.79 144.17 31.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.552 1.157 . . . . 0.0 109.317 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.0 m -42.85 130.28 4.24 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.121 . . . . 0.0 110.005 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 163.53 -65.07 0.24 Allowed Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.463 1.102 . . . . 0.0 111.013 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 70.09 -60.53 0.48 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.473 0.749 . . . . 0.0 110.35 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -161.08 -68.0 0.06 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.569 1.168 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 11' ' ' ARG . 0.9 OUTLIER -173.95 -46.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 0.0 110.286 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.452 ' O ' ' CB ' ' A' ' 11' ' ' ARG . 1.4 m-20 63.18 -80.22 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.426 1.079 . . . . 0.0 109.378 -179.942 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.452 ' CB ' ' O ' ' A' ' 10' ' ' ASP . 0.0 OUTLIER 80.34 116.44 0.06 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.56 1.163 . . . . 0.0 110.312 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 tt0 -173.03 96.79 0.12 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.602 1.189 . . . . 0.0 110.304 -179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -150.43 -165.29 12.53 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.482 1.114 . . . . 0.0 110.949 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -45.51 114.37 1.23 Allowed Glycine 0 CA--C 1.531 1.045 0 N-CA-C 110.973 -0.851 . . . . 0.0 110.973 179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.401 ' OE1' ' HA ' ' A' ' 15' ' ' GLU . 1.5 mm-40 -145.37 159.88 42.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.512 0.771 . . . . 0.0 110.305 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.489 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 13.1 mtt180 58.54 163.09 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.536 1.148 . . . . 0.0 110.251 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.489 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 1.4 ttm180 83.78 108.07 0.06 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 110.302 179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.496 ' CG ' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER -76.3 58.52 1.29 Allowed 'General case' 0 C--N 1.323 -0.55 0 O-C-N 124.554 1.159 . . . . 0.0 110.245 -179.963 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 82.2 p -42.02 103.83 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.104 . . . . 0.0 110.0 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 61.8 mt-30 38.77 54.67 1.98 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.476 1.11 . . . . 0.0 110.357 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.839 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.2 OUTLIER -89.07 88.81 7.71 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.511 1.132 . . . . 0.0 109.331 -179.989 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.473 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 17.2 t0 -72.93 145.78 46.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.4 mmm180 -63.38 -10.6 17.56 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.435 1.085 . . . . 0.0 110.258 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -123.91 32.28 5.61 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 0.0 109.355 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 13.9 mt-30 -123.48 177.22 5.74 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.494 1.121 . . . . 0.0 110.269 -179.889 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 43.4 t -108.04 129.89 55.11 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.426 1.079 . . . . 0.0 108.323 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.839 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -98.23 34.58 1.93 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 0.0 109.336 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 12.8 t80 -130.17 -58.47 1.07 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 0.0 111.085 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.532 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.6 p -99.97 -20.3 16.16 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 0.0 108.312 179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.524 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER 89.27 24.22 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 109.313 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.532 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 10.2 mm-40 -79.12 -176.68 5.24 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.429 1.081 . . . . 0.0 110.254 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -139.5 119.83 13.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.534 1.146 . . . . 0.0 109.31 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.55 -46.95 1.04 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.561 1.163 . . . . 0.0 110.99 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.561 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 12.7 p-80 -106.15 160.56 15.23 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.541 0.789 . . . . 0.0 109.612 -179.961 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -97.77 160.59 14.22 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.11 -36.49 75.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.094 . . . . 0.0 109.306 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.404 ' HE3' " H2'" ' B' ' 307' ' ' ' C' . 0.0 OUTLIER -66.21 -11.0 47.14 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.132 . . . . 0.0 109.379 179.928 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -131.52 26.29 4.76 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.278 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.561 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -64.43 127.02 91.77 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.368 1.042 . . . . 0.0 108.296 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.488 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.91 0.53 8.75 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.464 1.77 . . . . 0.0 111.039 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.84 -19.37 18.93 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 0.0 109.326 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -56.03 153.13 18.75 Favored Pre-proline 0 C--N 1.326 -0.44 0 O-C-N 124.413 1.07 . . . . 0.0 109.351 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.92 118.69 5.37 Favored 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.44 1.758 . . . . 0.0 111.01 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.11 85.5 6.96 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 0.0 110.345 179.929 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.71 175.97 6.01 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.519 1.137 . . . . 0.0 111.009 179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.98 154.11 99.52 Favored 'Cis proline' 0 C--N 1.36 1.154 0 C-N-CA 120.993 -2.503 . . . . 0.0 111.048 -0.033 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 19.5 mtt-85 62.41 113.73 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 0.0 110.295 179.956 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -80.74 -150.5 6.99 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.5 1.125 . . . . 0.0 110.987 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.91 151.64 40.23 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.478 1.778 . . . . 0.0 111.033 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.14 143.76 31.59 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.462 1.101 . . . . 0.0 110.353 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 102.63 1.61 Allowed 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.453 1.765 . . . . 0.0 110.983 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 8.9 pt20 -40.48 136.42 1.31 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 0.0 110.379 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.554 ' O ' HG23 ' A' ' 53' ' ' THR . 9.9 t -80.64 61.95 4.52 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.561 1.163 . . . . 0.0 110.376 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 82.5 p -155.81 146.6 22.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.471 1.107 . . . . 0.0 109.969 179.925 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.3 tp -99.09 113.48 25.72 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.507 1.129 . . . . 0.0 109.262 -179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 5.0 tp . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.566 1.166 . . . . 0.0 109.331 179.937 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . 0.455 ' O2 ' " O4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.897 3 C1'-O4'-C4' 116.744 7.938 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.545 -9.968 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.509 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.422 -2.568 2 O4'-C4'-C3' 92.906 -8.996 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 005 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.509 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 C1'-O4'-C4' 117.252 8.503 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.45 " O2'" ' NH2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.037 2 O4'-C4'-C3' 92.038 -9.616 . 0.01 9a . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.473 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -2.026 2 O4'-C4'-C3' 90.199 -10.929 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 109.275 -0.639 . . . . 0.0 109.275 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.1 m 63.23 146.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 0.0 110.371 179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.8 p -148.46 152.46 12.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 0.0 109.3 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 5.9 m -126.72 109.84 21.86 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.464 1.102 . . . . 0.0 109.323 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -90.2 150.96 21.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 0.0 110.001 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -74.23 -137.61 0.44 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.463 1.102 . . . . 0.0 111.002 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -174.23 126.04 0.34 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 0.771 . . . . 0.0 110.362 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.2 ttmp? -121.7 114.35 21.01 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.447 1.092 . . . . 0.0 109.274 -179.934 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 41.3 tt0 -145.74 128.85 16.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.9 m-20 -147.39 128.39 14.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.436 1.085 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -174.27 88.35 0.06 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.523 1.14 . . . . 0.0 110.266 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -121.9 126.26 48.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.97 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 146.59 152.07 5.56 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.586 1.178 . . . . 0.0 110.962 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 115.8 92.87 1.81 Allowed Glycine 0 CA--C 1.53 0.983 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -114.63 77.88 1.11 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 0.776 . . . . 0.0 110.343 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.3 mtp180 -118.54 148.91 42.15 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.496 1.122 . . . . 0.0 110.293 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -44.13 153.07 0.15 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 0.0 110.28 -179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.426 ' O ' ' C ' ' A' ' 19' ' ' SER . 1.4 ptp85 -105.19 55.59 0.69 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 0.0 110.235 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.426 ' C ' ' O ' ' A' ' 18' ' ' ARG . 1.4 m 37.37 -147.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.55 1.156 . . . . 0.0 110.04 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -95.97 41.28 1.1 Allowed 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.798 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.9 OUTLIER -39.71 124.19 1.66 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.483 1.114 . . . . 0.0 109.288 -179.974 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 2.8 t0 -88.25 150.23 23.39 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.474 1.109 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.473 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.0 OUTLIER -67.66 -6.74 21.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.282 -179.988 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -129.18 25.86 5.48 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.325 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.44 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 9.2 mt-30 -109.89 -178.05 3.43 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.584 1.177 . . . . 0.0 110.284 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 42.3 t -112.6 133.54 54.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 0.0 108.274 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.798 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -98.11 33.55 2.13 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 0.0 109.302 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.621 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 6.7 t80 -133.07 -65.1 0.71 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.513 1.133 . . . . 0.0 110.977 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.59 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 28.5 p -92.83 -12.94 29.83 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.559 1.162 . . . . 0.0 108.252 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.434 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.11 24.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.323 -179.953 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.59 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.5 mm-40 -76.21 -176.34 3.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.368 179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.1 tttt -140.95 113.35 8.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.525 1.141 . . . . 0.0 109.222 179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.01 -37.24 1.73 Allowed Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.51 1.131 . . . . 0.0 110.985 179.949 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.586 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.8 p-80 -118.86 172.69 7.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.535 0.786 . . . . 0.0 109.574 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m95 -108.49 161.26 15.22 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 107.997 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.734 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -57.64 -40.25 78.83 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.434 1.084 . . . . 0.0 109.306 -179.943 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.8 mptt -64.7 -11.55 37.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.343 179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -131.35 30.19 4.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.351 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.586 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -69.87 127.31 92.57 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.469 1.105 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.492 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.95 1.02 8.17 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.414 1.744 . . . . 0.0 111.015 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -90.7 -22.11 21.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.533 1.145 . . . . 0.0 109.285 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.404 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 22.6 mttt -44.4 103.08 0.31 Allowed Pre-proline 0 C--N 1.324 -0.518 0 O-C-N 124.505 1.128 . . . . 0.0 109.284 179.961 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 118.9 5.43 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 0.0 110.987 -180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.51 137.44 36.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.483 1.114 . . . . 0.0 110.362 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 122.44 177.77 15.4 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.515 1.134 . . . . 0.0 110.996 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -53.53 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.138 0 C-N-CA 121.022 -2.491 . . . . 0.0 110.963 -0.012 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -170.8 143.61 2.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.28 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 110.06 169.9 19.91 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.503 1.127 . . . . 0.0 111.013 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 145.84 31.97 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.507 1.793 . . . . 0.0 111.021 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -95.93 139.61 21.91 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 -179.968 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 138.38 23.03 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.469 1.773 . . . . 0.0 111.004 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 7.9 mt-30 -92.39 120.9 33.35 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.5 1.125 . . . . 0.0 110.353 179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.488 HG23 ' O ' ' A' ' 53' ' ' THR . 13.4 t -107.62 111.92 24.39 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.448 1.093 . . . . 0.0 110.398 179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 32.1 t -179.5 -59.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.428 1.08 . . . . 0.0 110.067 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER 63.38 105.44 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.553 1.158 . . . . 0.0 109.323 179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 0.0 109.307 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.505 -1.812 2 C1'-O4'-C4' 117.002 8.225 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.95 2 O4'-C4'-C3' 92.226 -9.482 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.621 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.002 2 O4'-C4'-C3' 92.241 -9.471 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.734 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.001 2 C1'-O4'-C4' 117.264 8.515 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.529 ' C5 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.921 0 C3'-C2'-O2' 102.694 -3.657 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.473 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 116.643 7.826 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.354 -0.61 . . . . 0.0 109.354 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.2 m -140.47 118.56 11.93 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.487 1.117 . . . . 0.0 110.372 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -130.98 152.98 38.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.583 1.177 . . . . 0.0 109.296 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -140.4 155.74 23.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.475 1.109 . . . . 0.0 109.352 179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 97.4 p -107.54 139.38 42.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.051 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -123.25 164.35 16.31 Favored Glycine 0 CA--C 1.531 1.078 0 O-C-N 124.487 1.117 . . . . 0.0 110.981 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.48 -59.41 1.22 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.58 0.811 . . . . 0.0 110.292 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt 62.64 66.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.492 1.12 . . . . 0.0 109.353 -179.935 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -172.78 87.4 0.07 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.521 1.138 . . . . 0.0 110.373 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -170.44 95.8 0.24 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.538 1.149 . . . . 0.0 109.304 -179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . 2.009 2.0 ttt180 82.92 -131.65 0.01 OUTLIER 'General case' 1 CA--C 33.949 1247.064 2 CA-C-O 43.714 -36.374 . . . . 0.0 68.12 179.988 . . . . . . . . 4 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -152.25 157.33 41.27 Favored 'General case' 0 C--N 1.326 -0.44 1 CA-C-N 138.847 9.84 . . . . 0.0 110.339 -56.975 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -121.64 -122.13 2.83 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.447 1.092 . . . . 0.0 111.025 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 84.95 139.2 4.53 Favored Glycine 0 CA--C 1.53 1.017 0 N-CA-C 111.035 -0.826 . . . . 0.0 111.035 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.2 pm0 -160.72 124.32 3.44 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 0.775 . . . . 0.0 110.308 -179.932 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.5 mmp_? 44.76 76.96 0.08 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 1.084 . . . . 0.0 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -172.75 115.04 0.28 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.513 1.133 . . . . 0.0 110.284 -179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.427 ' HD3' " H2'" ' B' ' 308' ' ' ' U' . 5.6 mtt85 -125.57 50.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.368 179.972 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.2 m 45.07 55.94 5.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 0.0 110.022 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' O ' ' N ' ' A' ' 22' ' ' ASP . 2.3 mm-40 43.13 42.8 3.53 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.53 1.144 . . . . 0.0 110.195 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -39.82 98.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.407 1.067 . . . . 0.0 109.327 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.477 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.7 OUTLIER -73.98 154.7 39.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 0.0 109.304 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 18.6 mmm180 -71.42 2.89 4.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 110.318 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.6 p30 -137.0 19.0 3.0 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.477 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.0 OUTLIER -119.57 122.03 40.68 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.355 179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.434 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 46.6 t -54.41 159.31 2.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 108.24 -179.908 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -109.37 -28.7 8.82 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.576 1.172 . . . . 0.0 109.256 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.579 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 2.3 t80 -69.85 -64.56 0.86 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.118 . . . . 0.0 111.016 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.652 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.0 p -88.25 -45.11 10.34 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.419 1.074 . . . . 0.0 108.259 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.652 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.0 OUTLIER 101.33 33.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.519 1.137 . . . . 0.0 109.313 179.98 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.514 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER -105.42 130.08 53.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 0.0 110.296 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -75.88 133.27 40.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.433 1.083 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.66 -47.71 0.93 Allowed Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.53 1.144 . . . . 0.0 111.01 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.61 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 36.7 p-80 -119.67 175.41 5.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.529 0.782 . . . . 0.0 109.624 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.1 m0 -111.07 162.87 14.45 Favored 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.067 -1.086 . . . . 0.0 108.067 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.746 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.73 -39.48 77.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 0.0 109.314 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.411 ' HD2' ' N ' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -65.3 -10.41 32.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 0.0 109.302 -179.987 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.01 29.94 4.33 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.471 1.107 . . . . 0.0 109.253 -179.907 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.61 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.4 t -71.13 127.45 91.52 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.505 1.128 . . . . 0.0 108.3 -179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.5 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.01 0.87 8.39 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.531 1.806 . . . . 0.0 111.044 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -88.51 -21.3 24.22 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.467 1.104 . . . . 0.0 109.252 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -47.21 104.81 0.43 Allowed Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.475 1.109 . . . . 0.0 109.272 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.1 163.17 35.66 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.42 1.748 . . . . 0.0 110.95 -179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -130.4 82.86 2.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.601 1.188 . . . . 0.0 110.29 -179.933 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.33 176.0 5.55 Favored Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.469 1.106 . . . . 0.0 111.067 -179.919 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 167.84 79.23 Favored 'Cis proline' 0 C--N 1.361 1.206 0 C-N-CA 120.945 -2.523 . . . . 0.0 110.952 0.12 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 4.9 mtt180 -83.56 145.38 28.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.508 1.13 . . . . 0.0 110.392 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 108.93 96.26 2.42 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.418 1.074 . . . . 0.0 110.974 180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 97.43 1.08 Allowed 'Trans proline' 0 C--N 1.359 1.121 0 O-C-N 124.609 1.847 . . . . 0.0 110.984 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 23.9 mtp180 60.75 123.15 0.02 OUTLIER Pre-proline 0 C--N 1.324 -0.519 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 62.27 5.82 Favored 'Trans proline' 0 C--N 1.361 1.207 0 O-C-N 124.556 1.819 . . . . 0.0 111.012 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 34.3 mt-30 -128.02 151.34 49.27 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.553 1.158 . . . . 0.0 110.277 179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 6.9 t -60.1 121.67 12.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.125 . . . . 0.0 110.39 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 66.6 m -125.7 172.18 10.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.536 1.148 . . . . 0.0 110.055 179.895 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 58.55 165.28 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.491 1.119 . . . . 0.0 109.299 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.442 1.089 . . . . 0.0 109.283 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 116.59 7.766 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.883 2 C1'-O4'-C4' 115.701 6.779 . 0.0 OUTLIER '7D dist 6p' 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.579 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.092 1 O4'-C4'-C3' 91.4 -10.072 . 0.0 OUTLIER '7D dist 6g' 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.923 2 C1'-O4'-C4' 117.227 8.474 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.427 " H2'" ' HD3' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.961 -9.67 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.746 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.995 3 O4'-C4'-C3' 91.141 -10.257 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.481 ' O ' HG22 ' A' ' 2' ' ' THR . 1.2 m -136.43 86.47 2.22 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 0.0 110.393 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.53 ' O ' HG23 ' A' ' 3' ' ' VAL . 34.1 m -109.96 64.89 0.18 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.423 0 O-C-N 124.474 1.109 . . . . 0.0 109.285 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.2 m -125.37 156.54 34.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 109.281 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.3 t -168.14 154.16 7.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.527 1.142 . . . . 0.0 109.969 179.954 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -179.27 140.17 4.24 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.423 1.077 . . . . 0.0 111.052 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -164.41 119.61 1.47 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.43 0.724 . . . . 0.0 110.334 179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 10.4 mttt -46.36 152.46 0.43 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 0.0 109.299 -179.934 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -86.13 -59.61 2.24 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.514 1.134 . . . . 0.0 110.283 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.8 m-20 51.57 97.08 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.495 1.122 . . . . 0.0 109.35 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.3 mtt180 -157.23 140.11 15.17 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.551 1.157 . . . . 0.0 110.274 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 12.5 mt-30 -122.26 -60.72 1.54 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.528 1.142 . . . . 0.0 110.265 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 115.33 148.35 9.36 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.456 1.098 . . . . 0.0 111.046 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -55.54 -92.34 0.01 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.002 -0.839 . . . . 0.0 111.002 179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 4.4 tt0 -151.56 61.82 0.88 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.593 0.82 . . . . 0.0 110.272 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 42.82 92.77 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.554 1.158 . . . . 0.0 110.362 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -177.66 93.17 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.571 1.17 . . . . 0.0 110.279 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 26.8 mtt85 -125.82 55.23 1.46 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.1 . . . . 0.0 110.365 179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 11.1 t 44.46 60.51 2.81 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 110.08 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 38.89 41.93 0.59 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.501 1.126 . . . . 0.0 110.316 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -41.5 104.65 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.541 1.15 . . . . 0.0 109.355 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.466 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 2.4 m-20 -84.35 153.86 23.22 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.572 1.17 . . . . 0.0 109.328 179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -66.4 -6.45 14.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.105 . . . . 0.0 110.289 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.9 p-10 -127.36 29.02 5.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 0.0 109.268 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.403 ' HG2' ' CG ' ' A' ' 32' ' ' LYS . 0.1 OUTLIER -115.08 174.29 6.06 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.443 1.089 . . . . 0.0 110.263 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.404 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.4 t -107.23 130.0 54.8 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 108.256 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.85 34.37 1.36 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.396 1.06 . . . . 0.0 109.329 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.568 ' CE2' ' HB3' ' A' ' 42' ' ' LYS . 12.7 t80 -131.74 -63.31 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.539 1.15 . . . . 0.0 111.023 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.514 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.2 p -100.69 -9.3 21.99 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.49 1.119 . . . . 0.0 108.326 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.422 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 77.14 21.72 1.07 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 1.179 . . . . 0.0 109.308 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.539 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 1.4 tp10 -81.91 135.12 35.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.12 . . . . 0.0 110.299 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.403 ' CG ' ' HG2' ' A' ' 25' ' ' GLN . 3.9 ttpp -93.08 118.47 31.24 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.56 1.163 . . . . 0.0 109.277 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -51.55 0.67 Allowed Glycine 0 CA--C 1.531 1.074 0 O-C-N 124.504 1.127 . . . . 0.0 110.969 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -108.86 167.94 9.71 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.538 0.787 . . . . 0.0 109.577 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.9 m95 -102.95 161.5 13.7 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.047 179.956 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.657 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.4 -36.99 74.41 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 61.4 mmtt -63.6 -12.88 36.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.579 1.174 . . . . 0.0 109.237 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -132.47 33.13 3.83 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.446 1.091 . . . . 0.0 109.288 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.571 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -72.14 125.85 91.35 Favored Pre-proline 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 0.0 108.285 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.0 0.6 8.72 Favored 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.535 1.808 . . . . 0.0 110.977 179.972 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.12 -18.95 17.44 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.46 1.1 . . . . 0.0 109.33 179.955 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.568 ' HB3' ' CE2' ' A' ' 28' ' ' TYR . 2.0 ptmt -105.99 153.81 39.92 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.539 1.149 . . . . 0.0 109.299 -179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 164.26 33.66 Favored 'Trans proline' 0 C--N 1.359 1.109 0 O-C-N 124.529 1.805 . . . . 0.0 110.985 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 6.3 ttm180 -44.59 120.5 2.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.566 1.166 . . . . 0.0 110.304 179.986 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -128.62 -178.84 15.56 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.425 1.078 . . . . 0.0 110.968 -179.939 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 -175.7 16.58 Favored 'Cis proline' 0 C--N 1.36 1.137 0 C-N-CA 121.018 -2.492 . . . . 0.0 110.973 0.061 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 59.35 156.64 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.527 1.142 . . . . 0.0 110.316 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 178.05 -143.91 6.25 Favored Glycine 0 CA--C 1.529 0.947 0 O-C-N 124.526 1.141 . . . . 0.0 111.072 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 118.78 5.38 Favored 'Trans proline' 0 C--N 1.359 1.102 0 O-C-N 124.478 1.778 . . . . 0.0 110.955 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.6 mtp85 -117.59 124.75 28.64 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.574 1.171 . . . . 0.0 110.307 179.92 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.93 177.79 8.09 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.556 1.819 . . . . 0.0 111.076 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? -133.16 -59.72 0.87 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.484 1.115 . . . . 0.0 110.304 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 17.8 m -52.85 113.51 1.11 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.461 1.101 . . . . 0.0 110.408 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.5 t -171.6 123.44 0.55 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.488 1.118 . . . . 0.0 109.994 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.91 171.6 11.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.492 1.12 . . . . 0.0 109.311 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.53 1.143 . . . . 0.0 109.267 -179.947 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.894 1 C1'-O4'-C4' 114.23 5.144 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 O4'-C4'-C3' 91.77 -9.807 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.476 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.42 -2.736 2 O4'-C4'-C3' 92.931 -8.978 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 008 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.657 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.924 2 C1'-O4'-C4' 117.376 8.64 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 O4'-C4'-C3' 92.514 -9.276 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.466 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.978 2 O4'-C4'-C3' 91.081 -10.3 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 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 -0.329 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.0 t -114.78 147.83 39.24 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.369 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 65.2 t -151.06 137.94 13.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.409 1.068 . . . . 0.0 109.336 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.9 p -168.14 141.49 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 0.0 109.343 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 23.8 p 174.95 134.42 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 110.021 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -173.12 154.18 19.93 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.479 1.112 . . . . 0.0 111.019 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -141.72 165.97 26.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 0.774 . . . . 0.0 110.32 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -52.18 146.5 8.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.48 1.112 . . . . 0.0 109.274 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -149.03 141.65 24.43 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.487 1.117 . . . . 0.0 110.298 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -44.78 133.17 6.24 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 0.0 109.331 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.2 ptt180 -85.97 -15.45 41.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.479 1.112 . . . . 0.0 110.37 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 178.85 156.57 0.48 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.501 1.126 . . . . 0.0 110.301 179.95 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -92.13 -112.17 1.9 Allowed Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.481 1.113 . . . . 0.0 110.936 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 127.73 -110.69 1.2 Allowed Glycine 0 CA--C 1.529 0.968 0 N-CA-C 111.005 -0.838 . . . . 0.0 111.005 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 3.2 mp0 64.24 106.92 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 0.751 . . . . 0.0 110.3 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.1 mtm180 -163.08 -55.59 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 0.0 110.31 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.48 -19.9 23.32 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.508 1.13 . . . . 0.0 110.271 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.2 mtt180 42.69 60.34 2.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.486 1.116 . . . . 0.0 110.236 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.438 ' O ' ' C ' ' A' ' 20' ' ' GLN . 42.1 p 43.65 61.32 2.3 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 0.0 109.996 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.438 ' C ' ' O ' ' A' ' 19' ' ' SER . 13.2 pm0 35.46 43.82 0.16 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 0.0 110.321 -179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.822 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -45.09 101.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.434 1.084 . . . . 0.0 109.241 -179.994 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.458 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -67.16 145.05 55.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.469 1.105 . . . . 0.0 109.261 -179.974 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.452 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 21.2 mmm180 -66.32 -7.65 20.21 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.576 1.172 . . . . 0.0 110.274 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.3 m-20 -125.92 28.2 6.18 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.43 1.082 . . . . 0.0 109.274 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.2 mt-30 -115.84 -176.87 3.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 1.097 . . . . 0.0 110.276 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 44.6 t -116.03 127.86 55.24 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.16 . . . . 0.0 108.292 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.822 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -95.05 34.28 1.4 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 109.302 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 8.6 t80 -129.99 -61.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.482 1.114 . . . . 0.0 110.98 -179.935 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.1 p -97.19 -24.84 15.53 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 0.0 108.307 -179.933 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.3 mmpt? 92.77 25.02 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 0.0 109.294 179.974 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.481 ' CD ' ' N ' ' A' ' 32' ' ' LYS . 5.4 tm-20 -86.27 166.22 15.85 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.322 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.481 ' N ' ' CD ' ' A' ' 31' ' ' GLU . 0.0 OUTLIER -122.71 122.23 38.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 0.0 109.319 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 134.33 -41.32 1.47 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.0 p-80 -115.47 164.4 14.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.449 0.735 . . . . 0.0 109.631 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.4 m95 -101.3 160.08 14.72 Favored 'General case' 0 C--N 1.325 -0.482 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.506 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.81 -36.72 74.95 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 0.0 109.321 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.416 ' N ' ' HD3' ' A' ' 37' ' ' LYS . 0.0 OUTLIER -66.19 -10.11 38.38 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.47 1.106 . . . . 0.0 109.284 179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -133.3 27.16 4.14 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.9 t -64.92 126.38 91.01 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.475 1.109 . . . . 0.0 108.326 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.483 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.01 0.52 8.81 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.508 1.794 . . . . 0.0 110.951 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -94.69 -20.23 19.73 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.567 1.167 . . . . 0.0 109.344 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.9 mtmt -55.04 108.79 1.26 Allowed Pre-proline 0 C--N 1.326 -0.428 0 O-C-N 124.476 1.11 . . . . 0.0 109.347 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 126.23 9.83 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.528 1.804 . . . . 0.0 111.045 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 46.37 95.39 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.434 1.084 . . . . 0.0 110.319 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -178.33 175.79 47.63 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.492 1.12 . . . . 0.0 111.044 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 143.02 76.49 Favored 'Cis proline' 0 C--N 1.359 1.124 0 C-N-CA 121.023 -2.49 . . . . 0.0 110.969 0.068 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -52.23 162.29 0.52 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.267 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -66.99 112.51 4.92 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.601 1.188 . . . . 0.0 110.994 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.03 131.83 14.7 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.583 1.833 . . . . 0.0 111.026 179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -169.66 84.08 0.61 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 0.0 110.273 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -42.68 0.48 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.495 1.787 . . . . 0.0 111.037 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -109.1 170.39 8.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.545 1.153 . . . . 0.0 110.269 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.726 ' O ' HG23 ' A' ' 53' ' ' THR . 12.9 t -114.23 61.41 0.67 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.5 1.125 . . . . 0.0 110.381 -179.943 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 1.3 m -125.78 129.93 50.44 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.46 1.1 . . . . 0.0 110.077 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.475 HD12 ' H ' ' A' ' 55' ' ' LEU . 5.1 mp -69.96 123.15 20.79 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.558 1.161 . . . . 0.0 109.328 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.7 pp . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.553 1.158 . . . . 0.0 109.31 -179.953 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . 0.478 ' O2 ' " O4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 C1'-O4'-C4' 115.537 6.596 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.019 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.518 " O2'" ' OP1' ' B' ' 307' ' ' ' C' . . . . . . . . 0 O4'--C4' 1.423 -2.515 2 O4'-C4'-C3' 92.827 -9.052 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 009 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.518 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 C1'-O4'-C4' 116.995 8.217 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.949 2 O4'-C4'-C3' 92.156 -9.532 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.458 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.945 3 O4'-C4'-C3' 90.555 -10.675 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.299 0 N-CA-C 109.284 -0.635 . . . . 0.0 109.284 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 21.2 m 53.07 94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.1 . . . . 0.0 110.441 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 21.6 m -123.76 131.99 72.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.52 1.138 . . . . 0.0 109.277 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 6.9 p -46.98 135.79 3.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.427 1.079 . . . . 0.0 109.29 179.95 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 74.0 m -90.2 125.09 35.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.466 1.104 . . . . 0.0 110.03 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 180.0 88.92 0.07 OUTLIER Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.499 1.124 . . . . 0.0 111.076 -179.973 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.4 tt0 -92.65 140.43 29.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 0.749 . . . . 0.0 110.321 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -56.51 140.89 44.72 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.304 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.447 ' O ' ' N ' ' A' ' 11' ' ' ARG . 0.0 OUTLIER -70.96 -44.17 66.59 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 110.278 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . 0.449 ' OD2' ' N ' ' A' ' 11' ' ' ARG . 3.1 t70 59.71 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.538 0 O-C-N 124.527 1.142 . . . . 0.0 109.279 -179.985 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.449 ' N ' ' OD2' ' A' ' 10' ' ' ASP . 9.9 ttp180 -112.89 135.24 53.87 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.514 1.133 . . . . 0.0 110.291 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.3 pm0 -156.49 60.85 0.55 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.51 1.131 . . . . 0.0 110.262 179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -102.2 130.51 10.26 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 99.89 60.39 0.84 Allowed Glycine 0 CA--C 1.529 0.962 0 N-CA-C 111.007 -0.837 . . . . 0.0 111.007 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 14.1 pt-20 -141.09 135.41 30.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 0.734 . . . . 0.0 110.285 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.447 ' O ' ' NH1' ' A' ' 18' ' ' ARG . 0.1 OUTLIER -72.64 132.56 43.88 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.472 1.107 . . . . 0.0 110.301 179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -94.65 121.8 36.6 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.548 1.155 . . . . 0.0 110.306 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.54 ' HG2' ' C5 ' ' B' ' 308' ' ' ' U' . 2.9 mtt85 -83.22 60.44 5.55 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.532 1.145 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 62.86 -84.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 0.0 110.033 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -156.28 30.76 0.34 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 0.0 110.303 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.615 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.6 OUTLIER -42.5 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 0.0 109.311 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.483 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 64.5 m-20 -83.88 156.91 22.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 109.31 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -70.77 0.69 6.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 0.0 110.293 179.934 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p-10 -132.55 22.3 4.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.321 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.5 mt-30 -118.54 -173.67 2.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.528 1.143 . . . . 0.0 110.238 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.413 ' O ' ' HA ' ' A' ' 30' ' ' LYS . 42.6 t -117.1 158.31 24.42 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.543 1.152 . . . . 0.0 108.292 -179.974 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.615 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -111.4 -28.95 7.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.541 1.151 . . . . 0.0 109.363 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.415 ' HB3' ' SG ' ' A' ' 39' ' ' CYS . 6.4 t80 -64.85 -60.05 3.52 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.447 1.092 . . . . 0.0 110.982 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.646 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 25.7 p -94.48 -40.95 9.62 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 0.0 108.358 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.646 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.5 mmtt 99.56 31.18 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.446 1.091 . . . . 0.0 109.295 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.553 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 1.7 tt0 -90.21 -171.34 3.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 0.0 110.33 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.402 ' HD3' ' N ' ' A' ' 32' ' ' LYS . 0.0 OUTLIER -133.96 125.07 27.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.494 1.121 . . . . 0.0 109.332 179.918 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.69 -47.62 0.99 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.527 1.142 . . . . 0.0 110.994 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.4 p-80 -111.62 167.75 10.09 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.58 0.812 . . . . 0.0 109.543 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -106.59 162.43 13.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 107.999 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.711 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.85 -38.87 76.45 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.471 1.107 . . . . 0.0 109.308 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 13.6 mmtm -63.24 -11.42 21.23 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 1.087 . . . . 0.0 109.267 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -134.47 34.68 3.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.464 1.103 . . . . 0.0 109.304 -179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 39.8 t -74.98 131.32 79.14 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 0.0 108.277 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.422 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.07 0.62 8.71 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.576 1.83 . . . . 0.0 111.023 -179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.441 ' HD3' ' C4 ' ' B' ' 306' ' ' ' U' . 0.3 OUTLIER -99.74 -18.73 17.09 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.136 . . . . 0.0 109.301 179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.424 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 0.1 OUTLIER -89.58 148.9 41.28 Favored Pre-proline 0 C--N 1.326 -0.435 0 O-C-N 124.4 1.063 . . . . 0.0 109.265 -179.913 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 42' ' ' LYS . 18.2 Cg_endo -74.96 146.87 33.34 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.411 1.743 . . . . 0.0 111.008 -179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -52.81 130.87 34.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.487 1.117 . . . . 0.0 110.261 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -115.3 178.76 17.93 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.587 1.179 . . . . 0.0 111.028 179.957 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 -53.61 0.16 OUTLIER 'Cis proline' 0 C--N 1.36 1.161 0 C-N-CA 120.996 -2.502 . . . . 0.0 111.043 0.019 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 15.4 ttt180 50.8 88.91 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.142 . . . . 0.0 110.237 179.932 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 88.86 155.05 29.6 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.499 1.124 . . . . 0.0 111.018 179.963 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.99 43.13 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.502 1.79 . . . . 0.0 111.026 179.948 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.44 135.04 22.22 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 0.0 110.316 -179.938 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.1 147.11 33.11 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.439 1.757 . . . . 0.0 110.923 -179.925 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 20.1 tt0 -96.22 -58.03 2.18 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 110.263 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.5 m 60.69 100.41 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.417 1.073 . . . . 0.0 110.381 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 4.8 t -56.12 135.14 53.1 Favored 'General case' 0 C--N 1.326 -0.424 0 O-C-N 124.471 1.107 . . . . 0.0 110.021 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.2 mp -53.72 -63.45 1.15 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 0.0 109.325 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.9 tp . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.455 1.097 . . . . 0.0 109.36 179.916 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.005 1 C1'-O4'-C4' 115.01 6.011 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.915 2 O4'-C4'-C3' 91.839 -9.758 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.441 ' C4 ' ' HD3' ' A' ' 41' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 90.899 -10.429 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.424 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.893 3 C1'-O4'-C4' 116.761 7.957 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.54 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 O4'-C4'-C3' 92.006 -9.639 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.711 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.949 1 O4'-C4'-C3' 90.384 -10.797 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.339 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 11.8 t -102.02 154.27 19.13 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.518 1.136 . . . . 0.0 110.298 -179.887 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.577 ' O ' HG13 ' A' ' 3' ' ' VAL . 11.7 p -131.17 62.42 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.504 1.127 . . . . 0.0 109.289 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.8 p -99.46 134.12 39.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 109.274 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.8 t -83.36 154.04 24.26 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.517 1.136 . . . . 0.0 109.953 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 82.05 76.21 1.1 Allowed Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.518 1.136 . . . . 0.0 110.927 179.914 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -162.1 -62.1 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.532 0.783 . . . . 0.0 110.251 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.58 165.41 4.98 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.096 . . . . 0.0 109.334 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.5 tt0 69.54 75.35 0.23 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.513 1.133 . . . . 0.0 110.311 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 59.0 t0 -133.21 84.96 2.17 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.501 1.125 . . . . 0.0 109.313 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -171.63 146.28 2.14 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.48 1.112 . . . . 0.0 110.314 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.7 tp60 -120.19 84.44 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 0.0 110.285 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 159.76 65.81 0.01 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.5 1.125 . . . . 0.0 110.948 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 69.2 91.37 0.07 OUTLIER Glycine 0 CA--C 1.53 0.998 0 N-CA-C 110.959 -0.857 . . . . 0.0 110.959 179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.42 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 1.6 tm-20 -175.99 108.35 0.09 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 0.752 . . . . 0.0 110.303 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.407 ' O ' ' CB ' ' A' ' 17' ' ' ARG . 0.3 OUTLIER -144.69 82.96 1.69 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 110.288 -179.937 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.407 ' CB ' ' O ' ' A' ' 16' ' ' ARG . 0.3 OUTLIER 78.01 -62.59 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.581 1.176 . . . . 0.0 110.293 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.91 ' HG2' HD12 ' A' ' 21' ' ' LEU . 7.9 ttm180 70.97 34.11 1.96 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 110.329 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.4 p 42.42 52.47 4.7 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.511 1.132 . . . . 0.0 109.972 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 1.6 mp0 41.84 49.19 3.93 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.471 1.107 . . . . 0.0 110.351 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.91 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.5 OUTLIER -58.12 159.13 6.12 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.124 . . . . 0.0 109.286 -179.939 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.519 ' H ' HD23 ' A' ' 21' ' ' LEU . 4.5 t0 -129.3 150.69 50.56 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 0.0 109.262 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.82 -6.09 14.82 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.5 1.125 . . . . 0.0 110.326 179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 40.1 m-20 -131.92 27.16 4.6 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.311 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.407 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 5.0 mt-30 -119.65 -173.59 2.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.51 1.131 . . . . 0.0 110.341 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.449 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 35.4 t -111.78 149.98 30.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.532 1.145 . . . . 0.0 108.258 -179.883 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.808 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -108.8 22.45 15.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.529 1.143 . . . . 0.0 109.324 179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 3.2 t80 -129.27 -59.54 1.1 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.531 1.144 . . . . 0.0 111.008 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.591 ' O ' ' HB2' ' A' ' 30' ' ' LYS . 28.5 p -94.26 -30.11 14.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.14 . . . . 0.0 108.278 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.591 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 17.2 mmtm 90.13 28.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.548 1.155 . . . . 0.0 109.316 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.462 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 9.6 tt0 -85.18 171.23 12.14 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.134 . . . . 0.0 110.315 179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 13.6 pttm -124.15 121.77 36.02 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.487 1.117 . . . . 0.0 109.334 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.97 -45.29 1.13 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.566 1.166 . . . . 0.0 110.955 -179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 9.5 p-80 -111.27 161.63 15.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.451 0.736 . . . . 0.0 109.574 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.3 m95 -102.43 166.04 10.77 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.479 1.112 . . . . 0.0 108.04 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.739 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.33 -39.14 75.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.557 1.161 . . . . 0.0 109.256 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 20.4 mmtm -64.87 -10.96 32.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.239 -179.947 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.13 30.97 4.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.526 1.141 . . . . 0.0 109.311 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.6 t -72.31 119.69 76.26 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 108.305 179.94 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.541 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 -0.04 9.5 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.462 1.77 . . . . 0.0 111.006 179.954 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.87 -17.5 33.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 109.319 179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.485 ' HD3' ' C4 ' ' B' ' 307' ' ' ' C' . 6.4 mtmt -62.04 111.49 4.65 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.329 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 171.87 17.45 Favored 'Trans proline' 0 C--N 1.359 1.11 0 O-C-N 124.455 1.766 . . . . 0.0 111.044 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.35 121.72 43.96 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.458 1.099 . . . . 0.0 110.291 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 113.01 175.77 19.43 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.466 1.103 . . . . 0.0 111.016 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 158.99 98.66 Favored 'Cis proline' 0 C--N 1.36 1.147 0 C-N-CA 121.026 -2.489 . . . . 0.0 111.012 -0.065 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -40.35 153.56 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.412 1.07 . . . . 0.0 110.265 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -93.41 -145.44 17.31 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.501 1.126 . . . . 0.0 110.959 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.97 7.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.542 1.812 . . . . 0.0 111.049 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -146.56 142.16 17.05 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.303 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 96.43 1.02 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.489 1.784 . . . . 0.0 111.013 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.402 ' O ' ' C ' ' A' ' 53' ' ' THR . 7.3 mt-30 -157.48 -60.53 0.09 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 110.255 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.402 ' C ' ' O ' ' A' ' 52' ' ' GLN . 67.7 p 38.72 71.89 0.15 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.47 1.106 . . . . 0.0 110.444 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -44.56 148.78 0.45 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.426 1.078 . . . . 0.0 109.994 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.88 -66.01 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.577 1.173 . . . . 0.0 109.334 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.3 tt . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 0.0 109.306 -179.973 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 C1'-O4'-C4' 115.305 6.338 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 C1'-O4'-C4' 116.897 8.108 . 0.01 2z . 0.0 . . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.014 2 O4'-C4'-C3' 92.225 -9.482 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.485 ' C4 ' ' HD3' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.041 2 C1'-O4'-C4' 117.265 8.517 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.546 " H2'" ' CG ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.954 0 C3'-C2'-O2' 102.741 -3.641 OUTLIER-DELTA 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.739 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 116.771 7.967 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 67.1 p -129.86 143.55 50.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.448 1.093 . . . . 0.0 110.415 -179.942 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 73.3 t -69.6 141.33 17.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.433 1.083 . . . . 0.0 109.32 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 11.6 p -120.24 138.68 49.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 109.275 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -178.28 161.83 1.47 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.515 1.134 . . . . 0.0 109.977 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -160.59 -150.49 5.9 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.492 1.12 . . . . 0.0 111.045 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 18.6 pt20 -127.66 164.15 22.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.476 0.751 . . . . 0.0 110.305 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 12.6 mttt -105.41 124.3 49.33 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.466 1.104 . . . . 0.0 109.297 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -155.45 114.22 3.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 110.286 179.965 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 52.0 t0 -58.53 112.53 1.63 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.566 1.167 . . . . 0.0 109.305 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.9 tpt180 -167.6 86.03 0.24 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 110.283 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.5 mt-30 -109.03 -59.11 1.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.294 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 50.43 -104.11 0.11 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.48 1.113 . . . . 0.0 110.984 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -148.74 60.34 0.45 Allowed Glycine 0 CA--C 1.531 1.056 0 N-CA-C 111.027 -0.829 . . . . 0.0 111.027 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER 40.15 81.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 0.79 . . . . 0.0 110.337 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -170.02 140.67 2.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.1 . . . . 0.0 110.33 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -178.21 77.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.444 1.09 . . . . 0.0 110.285 -179.951 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.565 ' HG2' ' C2 ' ' B' ' 308' ' ' ' U' . 4.7 mtt85 38.91 41.58 0.55 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.468 1.105 . . . . 0.0 110.3 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 66.26 -72.74 0.08 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.111 . . . . 0.0 110.014 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 18' ' ' ARG . 1.3 tt0 -161.91 28.03 0.12 Allowed 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.571 1.169 . . . . 0.0 110.337 179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.476 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.0 OUTLIER -50.61 115.4 1.46 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.483 1.114 . . . . 0.0 109.237 -179.968 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 1.5 t70 -87.53 154.5 20.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.451 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.1 OUTLIER -66.54 -6.75 16.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.154 . . . . 0.0 110.248 -179.937 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 30.9 t70 -128.33 28.46 5.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.522 1.138 . . . . 0.0 109.31 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.467 ' HG3' ' CG ' ' A' ' 32' ' ' LYS . 0.4 OUTLIER -114.78 -175.71 2.74 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.551 1.157 . . . . 0.0 110.32 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 46.4 t -111.17 146.16 37.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 108.281 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.476 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -112.46 29.73 7.68 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 0.0 109.309 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 16.4 t80 -131.6 -62.85 0.85 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 111.049 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.452 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 30.0 p -91.09 -19.9 22.63 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 0.0 108.339 179.958 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.452 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.44 23.98 0.1 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.455 1.097 . . . . 0.0 109.321 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.476 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 26.4 tt0 -85.46 168.51 14.5 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' CG ' ' HG3' ' A' ' 25' ' ' GLN . 12.7 tttt -127.24 126.35 42.57 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.316 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.21 -31.17 3.2 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.436 1.085 . . . . 0.0 111.027 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.4 p-80 -124.95 164.57 19.84 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.461 0.742 . . . . 0.0 109.621 179.968 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m95 -99.92 159.5 15.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 108.062 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.681 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -55.42 -45.8 76.72 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.137 . . . . 0.0 109.324 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -62.37 -14.33 38.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.553 1.158 . . . . 0.0 109.249 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.9 t0 -120.74 20.73 11.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 0.0 109.328 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.555 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.1 t -68.09 132.22 91.99 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.524 1.14 . . . . 0.0 108.299 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 1.19 8.03 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.468 1.773 . . . . 0.0 110.986 -179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 8.0 tttp -91.65 -22.06 20.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.448 1.092 . . . . 0.0 109.273 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 7.2 mmtp -41.52 101.26 0.24 Allowed Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 -179.958 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.26 5.66 Favored 'Trans proline' 0 C--N 1.361 1.189 0 O-C-N 124.49 1.784 . . . . 0.0 111.044 179.95 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -119.83 129.71 54.55 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.553 1.158 . . . . 0.0 110.259 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 72.84 175.99 29.38 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.411 1.07 . . . . 0.0 111.042 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 -42.92 0.75 Allowed 'Cis proline' 0 C--N 1.36 1.14 0 C-N-CA 121.016 -2.493 . . . . 0.0 111.08 -0.044 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -111.47 148.92 32.11 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.482 1.114 . . . . 0.0 110.267 179.944 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -145.42 97.32 0.19 Allowed Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.467 1.105 . . . . 0.0 110.975 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 141.99 27.08 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.504 1.792 . . . . 0.0 110.971 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 6.0 ttp180 65.28 95.03 0.05 OUTLIER Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.431 1.082 . . . . 0.0 110.283 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 175.67 10.92 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.469 1.773 . . . . 0.0 111.006 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.2 tt0 -45.49 -58.54 3.29 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.565 1.166 . . . . 0.0 110.299 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 18.4 m -64.92 140.27 58.85 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.455 1.097 . . . . 0.0 110.362 -179.934 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -176.3 -57.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.46 1.1 . . . . 0.0 109.941 -179.937 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -104.43 -61.97 1.38 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.449 1.093 . . . . 0.0 109.311 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 2.8 mm? . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.497 1.123 . . . . 0.0 109.281 179.938 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . 0.546 " C1'" " O5'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 O4'--C4' 1.494 3.387 3 O4'-C4'-C3' 91.876 -9.731 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.951 2 C1'-O4'-C4' 116.071 7.19 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.605 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.945 2 O4'-C4'-C3' 92.202 -9.499 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.474 " H4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.319 8.577 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.565 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.394 -10.076 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.681 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.954 1 O4'-C4'-C3' 90.959 -10.387 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.3 m -144.75 143.75 30.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.539 1.15 . . . . 0.0 110.438 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 13.5 p -144.51 127.02 10.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.531 0 O-C-N 124.577 1.173 . . . . 0.0 109.25 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 13.7 p -168.58 123.32 0.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 109.319 179.928 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 4.7 t -178.11 142.69 0.28 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.454 1.096 . . . . 0.0 110.036 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.55 -147.68 6.43 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.516 1.135 . . . . 0.0 110.964 -179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.4 tt0 -168.66 147.84 4.28 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.487 0.757 . . . . 0.0 110.318 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.1 mtpt -85.41 -63.55 1.31 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.462 1.102 . . . . 0.0 109.278 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 44.76 79.81 0.05 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.497 1.123 . . . . 0.0 110.286 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.4 t0 -121.54 89.02 3.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.537 1.148 . . . . 0.0 109.273 -179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 tpt180 -165.87 127.81 1.95 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.551 1.157 . . . . 0.0 110.308 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.9 pt20 -169.59 134.41 1.41 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.545 1.153 . . . . 0.0 110.336 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -82.17 -165.38 35.97 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.432 1.082 . . . . 0.0 111.027 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 152.09 -179.52 28.58 Favored Glycine 0 CA--C 1.529 0.938 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER 55.54 58.82 4.26 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 0.743 . . . . 0.0 110.294 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -178.9 -56.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.105 . . . . 0.0 110.282 179.958 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.76 46.14 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.466 1.104 . . . . 0.0 110.351 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.437 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.0 OUTLIER 41.37 50.09 3.51 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.567 1.167 . . . . 0.0 110.302 -179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 63.36 -78.13 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 0.0 110.059 -179.92 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.437 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.9 OUTLIER -165.22 33.1 0.06 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.502 1.126 . . . . 0.0 110.355 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.605 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -40.39 100.03 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 109.354 179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.425 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -77.08 155.81 32.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.561 1.163 . . . . 0.0 109.268 -179.976 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.22 -7.49 13.14 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 0.0 110.291 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 p-10 -129.75 32.09 4.64 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.107 . . . . 0.0 109.305 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.32 -176.95 3.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 43.9 t -113.17 138.61 49.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.106 . . . . 0.0 108.29 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.605 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -102.31 27.79 6.45 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.447 1.092 . . . . 0.0 109.255 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.616 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 5.5 t80 -128.47 -66.17 0.86 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.492 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.6 p -95.25 -16.99 22.07 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.423 1.077 . . . . 0.0 108.286 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.445 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 84.62 19.22 0.14 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.285 179.995 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.562 ' HG2' ' CE1' ' A' ' 34' ' ' HIS . 8.4 tp10 -72.61 153.49 41.23 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 0.0 110.288 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.436 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 2.2 ttpm? -110.34 117.02 32.51 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.467 1.104 . . . . 0.0 109.309 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.45 -46.24 1.02 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.523 1.14 . . . . 0.0 110.98 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.562 ' CE1' ' HG2' ' A' ' 31' ' ' GLU . 8.1 p-80 -110.86 169.28 8.86 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.529 0.782 . . . . 0.0 109.592 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . 0.419 ' CE2' ' N2 ' ' B' ' 309' ' ' ' G' . 6.2 m95 -107.06 165.29 11.46 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.565 1.166 . . . . 0.0 107.951 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.709 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -57.41 -42.31 82.06 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.533 1.145 . . . . 0.0 109.301 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.39 -11.01 49.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 109.319 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -126.85 23.65 6.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 0.0 109.248 -179.941 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.488 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.8 t -72.84 130.39 85.33 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.46 1.1 . . . . 0.0 108.281 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.92 1.07 8.1 Favored 'Trans proline' 0 C--N 1.359 1.103 0 O-C-N 124.418 1.746 . . . . 0.0 111.049 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.3 tttm -85.52 -21.13 28.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.302 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.414 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 19.4 mttt -45.22 103.67 0.35 Allowed Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.458 1.099 . . . . 0.0 109.294 -179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 77.74 3.07 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.474 1.776 . . . . 0.0 110.942 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -146.61 82.31 1.58 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.528 1.142 . . . . 0.0 110.276 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 139.6 176.5 14.91 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.529 1.143 . . . . 0.0 111.024 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 127.84 15.21 Favored 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 121.01 -2.496 . . . . 0.0 111.011 -0.011 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . 0.409 ' HB2' ' NH1' ' A' ' 47' ' ' ARG . 5.1 ttm105 64.64 147.86 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.56 1.163 . . . . 0.0 110.247 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -103.83 176.01 23.62 Favored Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.557 1.16 . . . . 0.0 110.981 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.05 153.18 41.35 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.393 1.733 . . . . 0.0 110.976 -179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -120.02 148.83 47.7 Favored Pre-proline 0 C--N 1.326 -0.437 0 O-C-N 124.492 1.12 . . . . 0.0 110.317 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 167.92 25.99 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.488 1.783 . . . . 0.0 111.022 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 38.8 mm-40 64.24 111.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 110.26 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.8 t -62.51 141.31 58.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 0.0 110.43 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -50.85 107.72 0.19 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 110.022 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -106.11 -64.45 1.16 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.601 1.188 . . . . 0.0 109.26 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 109.243 -179.946 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . 0.988 " H4'" ' OP1' ' B' ' 306' ' ' ' U' . . . . . . . . 0 O4'--C4' 1.496 3.62 3 O4'-C4'-C3' 90.309 -10.85 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.049 -9.608 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.988 ' OP1' " H4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.924 2 O4'-C4'-C3' 92.191 -9.507 . 0.0 OUTLIER '7D dist 1g' 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.709 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 C1'-O4'-C4' 117.209 8.454 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.499 ' OP2' " C2'" ' B' ' 307' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.008 2 O4'-C4'-C3' 91.361 -10.099 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.425 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.888 2 O4'-C4'-C3' 93.397 -8.645 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.5 m -88.52 140.49 29.41 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.446 1.091 . . . . 0.0 110.398 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.5 p -73.33 146.71 10.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.57 HG13 ' O ' ' A' ' 4' ' ' VAL . 12.2 p -163.18 62.37 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.588 1.18 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.6 t -161.31 170.3 20.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.148 . . . . 0.0 109.978 179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.47 -179.02 24.97 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.46 1.1 . . . . 0.0 111.078 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -155.02 124.45 6.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.49 0.759 . . . . 0.0 110.278 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -142.82 118.76 10.61 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 157.73 41.54 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.554 1.159 . . . . 0.0 110.237 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 9.1 p-10 -116.43 164.13 15.01 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 109.268 -180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.1 ttt180 -128.39 152.01 48.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.505 1.128 . . . . 0.0 110.24 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 3.3 pp0? -94.39 123.8 38.02 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.464 1.103 . . . . 0.0 110.272 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.67 -92.78 0.83 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.453 1.095 . . . . 0.0 110.994 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 175.53 96.45 0.1 Allowed Glycine 0 CA--C 1.531 1.036 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.2 pt-20 -137.2 144.77 43.04 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.564 0.802 . . . . 0.0 110.272 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.39 -54.86 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.516 1.135 . . . . 0.0 110.285 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 4.7 ttt-85 -85.24 133.35 34.17 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.518 1.136 . . . . 0.0 110.282 -179.979 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.559 ' HD2' ' C6 ' ' B' ' 308' ' ' ' U' . 35.4 mmt-85 -105.71 47.62 0.87 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.549 1.155 . . . . 0.0 110.263 -179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 44.7 50.58 8.51 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.557 1.16 . . . . 0.0 109.981 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 43.59 46.43 6.04 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 110.274 179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.546 HD21 ' O ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -49.6 104.32 0.06 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.57 1.169 . . . . 0.0 109.291 179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.496 ' OD2' ' CG ' ' A' ' 25' ' ' GLN . 0.5 OUTLIER -80.1 161.64 25.21 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.49 1.119 . . . . 0.0 109.303 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 1.1 tpt180 -66.71 -6.04 14.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.549 1.155 . . . . 0.0 110.234 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.5 m-20 -134.14 28.34 3.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.334 179.951 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.546 ' O ' HD21 ' A' ' 21' ' ' LEU . 0.2 OUTLIER -116.79 119.53 35.69 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.454 1.096 . . . . 0.0 110.367 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.428 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 38.9 t -52.94 143.86 16.12 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.572 1.17 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.505 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -104.67 23.88 12.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.578 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 4.0 t80 -128.6 -65.25 0.89 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 0.0 111.021 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.509 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -88.94 -27.44 20.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.488 1.117 . . . . 0.0 108.366 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.509 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 88.14 27.36 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.455 1.097 . . . . 0.0 109.339 179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 29.3 mt-10 -96.79 123.09 40.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.442 1.089 . . . . 0.0 110.321 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 3.3 ttpp -78.73 126.83 31.25 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.596 1.185 . . . . 0.0 109.33 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.76 -42.33 1.11 Allowed Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.477 1.111 . . . . 0.0 110.934 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.613 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 38.7 p-80 -121.26 175.71 5.99 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 0.745 . . . . 0.0 109.64 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.6 m0 -107.13 163.53 12.92 Favored 'General case' 0 C--N 1.325 -0.491 0 N-CA-C 108.004 -1.11 . . . . 0.0 108.004 -179.978 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.644 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.26 -39.81 80.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.503 1.127 . . . . 0.0 109.343 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.9 mmtt -68.56 -7.85 36.33 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.466 1.104 . . . . 0.0 109.35 179.926 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -128.13 23.29 6.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.575 1.172 . . . . 0.0 109.332 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.613 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.6 t -66.39 124.15 87.39 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.488 1.117 . . . . 0.0 108.368 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.564 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.0 Cg_endo -75.11 0.16 9.28 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.524 1.802 . . . . 0.0 110.956 -179.899 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -89.94 -20.44 23.33 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.462 1.101 . . . . 0.0 109.29 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.0 mttt -53.71 108.27 1.07 Allowed Pre-proline 0 C--N 1.326 -0.427 0 O-C-N 124.442 1.089 . . . . 0.0 109.341 179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -63.77 0.03 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.509 1.794 . . . . 0.0 110.964 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.5 ptp180 -179.78 155.6 0.64 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.545 1.153 . . . . 0.0 110.316 -179.954 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 64.97 -178.87 8.77 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.5 1.125 . . . . 0.0 111.048 179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 167.42 80.52 Favored 'Cis proline' 0 C--N 1.359 1.096 0 C-N-CA 121.076 -2.468 . . . . 0.0 111.001 -0.004 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -76.42 129.77 37.03 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.102 . . . . 0.0 110.301 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -97.22 156.77 20.88 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.418 1.074 . . . . 0.0 111.015 -179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.96 166.67 28.73 Favored 'Trans proline' 0 C--N 1.361 1.226 0 O-C-N 124.485 1.782 . . . . 0.0 110.991 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.4 ptm180 -139.13 141.31 29.28 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.319 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 56.11 4.18 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.483 1.781 . . . . 0.0 110.951 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -156.92 90.05 1.12 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 110.333 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 46.2 p -87.21 -57.5 2.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.484 1.115 . . . . 0.0 110.395 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -161.09 165.4 29.72 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.972 -180.0 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.9 tt -128.84 104.53 7.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.565 1.166 . . . . 0.0 109.309 179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.536 1.147 . . . . 0.0 109.324 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.919 3 O4'-C4'-C3' 91.218 -10.201 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 C1'-O4'-C4' 116.708 7.897 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.578 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.045 1 O4'-C4'-C3' 91.519 -9.986 . 0.01 6g . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.464 " H4'" ' O ' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.991 2 C1'-O4'-C4' 116.903 8.114 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.559 ' C6 ' ' HD2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.505 -1.86 2 O4'-C4'-C3' 92.129 -9.551 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.644 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.943 3 O4'-C4'-C3' 90.962 -10.384 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.341 -0.614 . . . . 0.0 109.341 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.1 m -90.64 102.55 15.3 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.44 1.087 . . . . 0.0 110.386 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 13.4 p -52.5 143.23 4.34 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.472 1.108 . . . . 0.0 109.356 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -89.76 145.68 7.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.527 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 -179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 19.1 p -122.37 163.53 19.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 0.0 110.057 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -125.33 -158.56 10.03 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.404 1.065 . . . . 0.0 110.975 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -175.69 161.78 2.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.471 0.748 . . . . 0.0 110.337 179.949 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 1.1 mttp -165.12 82.01 0.36 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.421 1.076 . . . . 0.0 109.286 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.6 mt-30 -119.3 136.1 54.4 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 110.333 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.5 p30 -73.17 161.2 30.86 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.474 1.109 . . . . 0.0 109.223 -179.969 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -106.37 107.93 19.19 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.529 1.143 . . . . 0.0 110.24 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -68.15 158.03 34.05 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.475 1.109 . . . . 0.0 110.289 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -134.82 173.77 21.39 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.595 1.185 . . . . 0.0 111.04 179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . 0.426 ' C ' HD11 ' A' ' 55' ' ' LEU . . . -149.64 169.71 29.84 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.4 ' O ' ' O2 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -60.06 154.71 18.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 0.786 . . . . 0.0 110.318 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -92.66 103.89 16.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.43 1.081 . . . . 0.0 110.322 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 9.1 ttt180 -177.64 71.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.529 1.143 . . . . 0.0 110.277 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.551 ' HA ' ' C4 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -88.18 56.87 4.01 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.14 . . . . 0.0 110.257 -179.98 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.546 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.2 OUTLIER -40.2 116.05 0.62 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.488 1.117 . . . . 0.0 110.018 179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.546 ' C ' ' O ' ' A' ' 19' ' ' SER . 4.2 mp0 26.63 55.27 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 0.0 110.28 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.513 ' CD2' ' C ' ' A' ' 21' ' ' LEU . 0.1 OUTLIER -71.69 85.87 0.91 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.511 1.132 . . . . 0.0 109.378 179.879 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.488 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -47.51 148.06 1.53 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 109.348 179.943 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.433 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 3.6 mmm180 -70.29 -3.61 18.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.123 . . . . 0.0 110.333 179.945 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.5 p30 -129.72 17.76 5.75 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.115 . . . . 0.0 109.244 -179.926 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.454 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.3 tt0 -117.25 122.97 45.45 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.416 1.073 . . . . 0.0 110.304 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.477 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 23.4 t -46.51 154.87 0.26 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.512 1.133 . . . . 0.0 108.237 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.96 -18.66 12.6 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.571 1.169 . . . . 0.0 109.269 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.47 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 3.3 t80 -77.89 -59.16 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.56 1.163 . . . . 0.0 110.955 -179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.613 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 28.6 p -96.51 -37.19 10.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 0.0 108.303 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.613 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 97.75 28.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.538 1.149 . . . . 0.0 109.323 -179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.486 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.7 OUTLIER -94.04 121.56 35.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 0.0 110.293 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.454 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 2.5 ttmt -74.02 125.03 27.38 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.508 1.13 . . . . 0.0 109.267 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.9 -55.18 0.65 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.482 1.114 . . . . 0.0 111.056 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.556 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.0 p-80 -107.43 159.42 16.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.517 0.775 . . . . 0.0 109.566 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -95.05 165.9 12.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 107.992 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.844 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.53 -38.89 78.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.439 1.087 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.77 -10.25 45.4 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.517 1.136 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -125.5 23.75 7.41 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.11 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.556 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 33.4 t -73.38 130.24 84.53 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 108.288 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.4 ' HD3' ' HA ' ' A' ' 39' ' ' CYS . 18.3 Cg_endo -75.01 0.3 9.08 Favored 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.506 1.793 . . . . 0.0 110.963 -179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.525 ' HD3' ' C4 ' ' B' ' 306' ' ' ' U' . 0.1 OUTLIER -91.19 -21.03 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.616 1.197 . . . . 0.0 109.305 -179.95 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 3.7 mmtt -42.82 102.13 0.27 Allowed Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.449 1.093 . . . . 0.0 109.298 179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 -50.89 0.12 Allowed 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.495 1.787 . . . . 0.0 110.995 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.66 140.83 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.489 1.118 . . . . 0.0 110.292 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -50.08 178.0 0.03 OUTLIER Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.504 1.128 . . . . 0.0 110.992 179.942 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 178.12 36.07 Favored 'Cis proline' 0 C--N 1.361 1.188 0 C-N-CA 120.991 -2.504 . . . . 0.0 110.959 0.061 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 7.4 ttp180 71.39 154.3 0.13 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.37 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 121.54 80.69 0.58 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -169.19 0.6 Allowed 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.559 1.821 . . . . 0.0 111.017 179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -140.36 83.27 15.51 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.491 1.119 . . . . 0.0 110.24 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.07 -178.64 4.32 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.438 1.757 . . . . 0.0 110.984 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.439 ' O ' ' N ' ' A' ' 54' ' ' SER . 29.0 mt-30 61.09 61.93 1.5 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 0.0 110.302 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.9 m 63.57 -77.31 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 1.106 . . . . 0.0 110.385 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.439 ' N ' ' O ' ' A' ' 52' ' ' GLN . 12.8 t -173.02 -59.71 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 110.041 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.426 HD11 ' C ' ' A' ' 14' ' ' GLY . 2.4 tp -140.67 94.66 2.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.435 1.085 . . . . 0.0 109.28 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.411 HD22 ' HA ' ' A' ' 56' ' ' LEU . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.555 1.159 . . . . 0.0 109.343 179.942 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.892 2 C1'-O4'-C4' 115.349 6.387 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . 0.439 ' N3 ' " O5'" ' B' ' 305' ' ' ' A' . . . . . . . . 0 C3'--C2' 1.503 -1.977 2 C1'-O4'-C4' 116.195 7.328 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.557 ' C2 ' ' HA ' ' A' ' 29' ' ' CYS . . . . . . . . 0 C3'--C2' 1.503 -1.983 1 O4'-C4'-C3' 91.493 -10.005 . 0.0 OUTLIER '7D dist 4g' 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.484 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.045 2 C1'-O4'-C4' 116.771 7.968 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.551 ' C4 ' ' HA ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.938 3 O4'-C4'-C3' 91.098 -10.287 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 015 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.844 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.502 -2.091 1 O4'-C4'-C3' 91.074 -10.304 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.299 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 14.4 t -100.15 146.67 26.55 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.513 1.133 . . . . 0.0 110.44 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.595 ' O ' HG13 ' A' ' 3' ' ' VAL . 11.6 p -127.59 63.06 0.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.501 1.125 . . . . 0.0 109.295 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 12.0 m -107.62 141.17 23.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.535 0 O-C-N 124.561 1.163 . . . . 0.0 109.387 179.919 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -157.95 146.44 19.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.556 1.16 . . . . 0.0 109.99 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 129.37 126.5 2.85 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.428 1.08 . . . . 0.0 110.996 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 178.7 98.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.514 0.773 . . . . 0.0 110.304 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.83 165.06 12.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 0.0 109.266 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -135.51 156.12 49.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.454 1.096 . . . . 0.0 110.299 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.9 t70 -160.47 163.67 32.77 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.614 1.196 . . . . 0.0 109.281 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -118.57 127.61 53.78 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.437 1.085 . . . . 0.0 110.343 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -146.74 125.2 12.38 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.543 1.152 . . . . 0.0 110.249 -179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -80.68 145.84 26.58 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.546 1.154 . . . . 0.0 111.037 179.943 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.5 125.5 6.98 Favored Glycine 0 CA--C 1.529 0.931 0 N-CA-C 110.952 -0.859 . . . . 0.0 110.952 -179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -98.45 144.71 27.51 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.408 0.71 . . . . 0.0 110.378 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -121.42 141.14 51.28 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.481 1.113 . . . . 0.0 110.319 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.64 151.78 4.43 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.501 1.126 . . . . 0.0 110.244 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.414 ' HG2' ' CD1' ' A' ' 21' ' ' LEU . 0.0 OUTLIER -133.51 48.94 2.33 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.425 1.078 . . . . 0.0 110.391 179.955 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.411 ' O ' ' C ' ' A' ' 20' ' ' GLN . 43.9 m -48.56 119.19 2.91 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 0.0 109.994 179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.455 ' O ' ' NE2' ' A' ' 25' ' ' GLN . 33.9 mt-30 38.24 46.9 0.93 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 0.0 110.293 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.414 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -84.34 94.48 8.48 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 109.369 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.406 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.2 OUTLIER -71.97 148.83 45.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.105 . . . . 0.0 109.265 -179.95 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.405 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 1.7 mmt180 -65.38 -9.47 25.19 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.583 1.177 . . . . 0.0 110.243 -179.948 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -128.02 29.44 5.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.481 1.113 . . . . 0.0 109.34 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.455 ' NE2' ' O ' ' A' ' 20' ' ' GLN . 0.1 OUTLIER -109.58 -177.38 3.26 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 0.0 110.338 179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.43 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.4 t -116.61 126.11 52.78 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 0.0 108.304 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -93.25 32.89 1.26 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 0.0 109.238 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 14.6 t80 -130.04 -63.56 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 111.0 179.917 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.495 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -97.83 -11.17 23.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.493 1.12 . . . . 0.0 108.27 -179.932 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.405 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 78.3 21.57 0.82 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.494 1.121 . . . . 0.0 109.303 -179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 21.4 tp10 -80.45 157.24 26.26 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.45 1.093 . . . . 0.0 110.285 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.446 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.1 OUTLIER -116.3 120.48 39.03 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.484 1.115 . . . . 0.0 109.311 179.932 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.27 -42.67 1.28 Allowed Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.436 1.085 . . . . 0.0 111.021 -179.959 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.519 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 20.5 p-80 -115.22 164.75 13.77 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.452 0.737 . . . . 0.0 109.599 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.9 m95 -99.44 157.73 16.22 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.489 ' CB ' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.73 -36.61 74.57 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.462 1.101 . . . . 0.0 109.3 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 39.1 mmtt -64.31 -12.03 37.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.455 1.097 . . . . 0.0 109.29 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -132.42 31.53 4.04 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.453 1.096 . . . . 0.0 109.252 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.519 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 48.4 t -69.82 132.38 88.86 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.521 1.138 . . . . 0.0 108.288 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 1.36 7.8 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.521 1.801 . . . . 0.0 110.979 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 10.4 tttt -107.08 -16.2 14.49 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.465 1.103 . . . . 0.0 109.343 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.16 148.77 36.44 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.456 1.098 . . . . 0.0 109.322 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.446 ' O ' ' N ' ' A' ' 45' ' ' GLY . 18.0 Cg_endo -75.15 106.38 2.26 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.488 1.783 . . . . 0.0 110.974 -179.925 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -50.24 92.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.124 . . . . 0.0 110.305 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 43' ' ' PRO . . . -174.72 -178.35 44.53 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.479 1.112 . . . . 0.0 110.988 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 -66.96 0.03 OUTLIER 'Cis proline' 0 C--N 1.36 1.155 0 C-N-CA 120.981 -2.508 . . . . 0.0 111.026 -0.013 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER 178.13 91.98 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.406 0 O-C-N 124.468 1.105 . . . . 0.0 110.272 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 111.12 179.84 20.13 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.475 1.109 . . . . 0.0 111.025 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 177.12 9.0 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.554 1.818 . . . . 0.0 110.995 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -75.75 148.61 82.49 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.133 . . . . 0.0 110.334 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -55.31 0.08 OUTLIER 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.442 1.759 . . . . 0.0 111.011 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -144.88 145.0 31.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.509 1.131 . . . . 0.0 110.252 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.5 m -70.02 106.01 3.07 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.437 1.086 . . . . 0.0 110.408 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 8.0 t -123.79 130.09 52.08 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.499 1.124 . . . . 0.0 109.983 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -109.92 69.92 0.71 Allowed 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.43 1.081 . . . . 0.0 109.31 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.433 0 O-C-N 124.499 1.125 . . . . 0.0 109.387 -179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.881 1 C1'-O4'-C4' 114.848 5.831 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.926 2 C1'-O4'-C4' 116.203 7.336 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 O4'--C4' 1.42 -2.733 2 O4'-C4'-C3' 92.961 -8.957 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 016 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.541 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 O4'-C4'-C3' 93.298 -8.716 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.502 -2.052 2 O4'-C4'-C3' 92.059 -9.601 . 0.016 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.489 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.986 2 O4'-C4'-C3' 90.068 -11.023 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 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 -0.31 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 11.0 t -95.96 144.22 26.46 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 0.0 110.437 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.3 p -172.71 140.28 0.37 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.409 1.068 . . . . 0.0 109.329 179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.7 p -165.67 143.59 1.49 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.126 . . . . 0.0 109.311 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 7.7 t 170.58 134.42 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.404 1.065 . . . . 0.0 109.968 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -152.2 122.11 1.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.483 1.114 . . . . 0.0 110.979 179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -164.5 147.41 8.93 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 0.786 . . . . 0.0 110.284 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -149.41 141.13 23.56 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.507 1.129 . . . . 0.0 109.283 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 4.0 tp60 -129.26 96.47 4.31 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.498 1.124 . . . . 0.0 110.269 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -130.3 135.35 47.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 109.278 -179.92 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.4 ttt180 -163.78 117.31 1.49 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 0.0 110.295 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 65.89 102.07 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.42 1.075 . . . . 0.0 110.32 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -152.22 123.7 1.51 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.517 1.136 . . . . 0.0 111.036 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -145.72 -135.97 2.89 Favored Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.995 -0.842 . . . . 0.0 110.995 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.419 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -64.1 142.62 58.35 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.531 0.783 . . . . 0.0 110.322 179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.478 ' CG ' ' O2 ' ' B' ' 308' ' ' ' U' . 0.0 OUTLIER -127.69 171.95 11.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.433 1.083 . . . . 0.0 110.292 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 12.8 ttm180 -54.93 -55.75 27.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.532 1.145 . . . . 0.0 110.267 -179.955 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.479 ' O ' ' N ' ' A' ' 20' ' ' GLN . 4.0 mtt85 56.75 57.33 4.81 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.529 1.143 . . . . 0.0 110.346 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.467 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -40.23 95.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.578 1.174 . . . . 0.0 110.078 179.993 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.479 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 32.98 50.15 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.577 1.173 . . . . 0.0 110.303 179.988 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -41.9 102.45 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.482 1.114 . . . . 0.0 109.275 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.4 OUTLIER -66.97 144.89 55.94 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.493 1.121 . . . . 0.0 109.291 179.996 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.05 -5.24 20.76 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.431 1.082 . . . . 0.0 110.244 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 3.8 m-20 -125.76 22.13 7.55 Favored 'General case' 0 C--N 1.323 -0.559 0 O-C-N 124.555 1.159 . . . . 0.0 109.369 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.446 ' CG ' ' HG2' ' A' ' 32' ' ' LYS . 8.6 mt-30 -110.09 175.26 5.5 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 0.0 110.328 179.929 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.437 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 48.7 t -106.2 134.51 49.22 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.159 . . . . 0.0 108.23 -179.891 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -94.1 25.73 3.6 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.387 1.054 . . . . 0.0 109.283 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 39.1 t80 -128.73 -64.29 0.93 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.431 1.082 . . . . 0.0 110.984 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.603 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.8 p -92.97 -32.49 14.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.463 1.102 . . . . 0.0 108.291 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.603 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 95.41 26.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 0.0 109.308 -179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.487 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tm-20 -84.65 171.36 12.47 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' OE1' ' A' ' 31' ' ' GLU . 4.2 mttt -122.22 124.22 43.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.483 1.114 . . . . 0.0 109.306 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.22 -50.56 0.88 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.485 1.116 . . . . 0.0 111.005 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.569 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 11.6 p-80 -106.45 158.01 17.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.497 0.763 . . . . 0.0 109.576 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.5 m95 -98.78 166.01 11.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.54 1.15 . . . . 0.0 108.002 179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.53 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -58.02 -38.67 76.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.45 ' O ' ' NH2' ' A' ' 44' ' ' ARG . 3.1 mttp -65.21 -10.97 35.92 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.516 1.135 . . . . 0.0 109.386 179.943 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -131.28 30.36 4.51 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.579 1.174 . . . . 0.0 109.369 179.93 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.569 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.7 t -73.9 124.21 89.97 Favored Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.416 1.072 . . . . 0.0 108.315 179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 0.23 9.15 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.486 1.782 . . . . 0.0 110.964 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.588 ' NZ ' ' C5 ' ' B' ' 306' ' ' ' U' . 37.7 ttpt -96.34 -19.46 19.22 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.316 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.415 ' NZ ' ' N3 ' ' B' ' 307' ' ' ' C' . 0.0 OUTLIER -102.08 153.26 38.14 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 0.0 109.315 -179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 164.82 32.57 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.465 1.771 . . . . 0.0 111.009 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.45 ' NH2' ' O ' ' A' ' 37' ' ' LYS . 0.1 OUTLIER -95.61 87.5 4.74 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 110.276 -179.977 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 65.71 176.21 6.17 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.479 1.112 . . . . 0.0 110.982 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 176.81 41.76 Favored 'Cis proline' 0 C--N 1.36 1.158 0 C-N-CA 120.968 -2.513 . . . . 0.0 111.068 -0.079 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.9 ttt180 -112.46 131.67 55.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.535 1.147 . . . . 0.0 110.293 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -74.17 -149.8 1.74 Allowed Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.458 1.099 . . . . 0.0 111.049 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.06 161.18 39.02 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.428 1.752 . . . . 0.0 111.015 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.17 113.75 53.69 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.56 1.163 . . . . 0.0 110.358 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 173.42 14.55 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.51 1.795 . . . . 0.0 110.987 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -168.58 114.12 0.62 Allowed 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.445 1.091 . . . . 0.0 110.285 -179.932 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 56.1 p -41.58 152.88 0.06 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 110.429 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 47.1 t -121.46 140.53 52.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.53 1.144 . . . . 0.0 110.005 -179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 78.36 147.84 0.09 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.508 1.13 . . . . 0.0 109.285 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.422 HD22 ' HA ' ' A' ' 56' ' ' LEU . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.545 1.153 . . . . 0.0 109.292 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 O4'-C4'-C3' 91.439 -10.044 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 O4'-C4'-C3' 91.794 -9.79 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.588 ' C5 ' ' NZ ' ' A' ' 41' ' ' LYS . . . . . . . . 0 O4'--C4' 1.42 -2.75 2 O4'-C4'-C3' 92.951 -8.964 OUTLIER-EPSILON 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 4 4 . 1 . 017 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.481 ' OP1' " O2'" ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.946 2 C1'-O4'-C4' 117.309 8.565 . 0.0 OUTLIER epsilon-1 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.478 ' O2 ' ' CG ' ' A' ' 16' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 O4'-C4'-C3' 91.267 -10.167 . 0.074 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.53 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.973 3 O4'-C4'-C3' 90.844 -10.469 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.362 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 18.4 m -50.82 153.48 1.74 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 110.415 179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 11.4 p -134.09 141.22 44.4 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.532 1.145 . . . . 0.0 109.31 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 30.9 m -132.21 141.61 44.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 0.0 109.265 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -178.22 149.37 0.53 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.535 1.147 . . . . 0.0 109.988 -179.973 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 130.86 159.5 9.63 Favored Glycine 0 CA--C 1.531 1.05 0 O-C-N 124.476 1.11 . . . . 0.0 111.001 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 23.8 tp60 -145.04 153.75 41.79 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.54 0.789 . . . . 0.0 110.302 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -70.41 170.3 12.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 0.0 109.33 179.926 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 64.35 151.67 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.12 . . . . 0.0 110.305 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 2.2 p30 -109.33 161.24 15.46 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.448 1.092 . . . . 0.0 109.256 179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -97.39 125.05 41.78 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.501 1.125 . . . . 0.0 110.318 179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -120.18 72.12 0.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 110.267 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -135.84 97.48 0.28 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.11 176.87 53.85 Favored Glycine 0 CA--C 1.53 1.005 0 N-CA-C 111.011 -0.836 . . . . 0.0 111.011 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -98.42 145.51 26.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.563 0.802 . . . . 0.0 110.255 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.7 ttp85 -157.97 82.29 0.86 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.486 1.116 . . . . 0.0 110.329 179.94 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? 57.2 103.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.275 179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.575 ' HG2' ' C2 ' ' B' ' 308' ' ' ' U' . 12.7 mtt85 -92.23 36.2 0.99 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.547 1.155 . . . . 0.0 110.348 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.431 ' OG ' ' NZ ' ' A' ' 30' ' ' LYS . 2.0 p 48.8 42.92 20.76 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.55 1.156 . . . . 0.0 109.991 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 41.4 tt0 54.67 41.47 31.91 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.516 1.135 . . . . 0.0 110.273 179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.438 HD23 ' N ' ' A' ' 22' ' ' ASP . 0.9 OUTLIER -44.47 118.67 1.62 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.434 1.084 . . . . 0.0 109.244 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.467 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER -79.05 149.5 32.13 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.539 1.149 . . . . 0.0 109.317 179.937 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.454 ' NH1' " O2'" ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -68.81 -3.48 12.6 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.501 1.125 . . . . 0.0 110.305 179.99 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -134.42 23.67 3.75 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.451 1.094 . . . . 0.0 109.241 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.47 ' HG2' ' CB ' ' A' ' 32' ' ' LYS . 3.6 mt-30 -118.86 122.79 43.15 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 0.0 110.333 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.489 ' HB3' ' H ' ' A' ' 31' ' ' GLU . 17.9 t -46.71 154.12 0.34 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 108.311 -179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -111.62 -15.61 13.43 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.493 1.12 . . . . 0.0 109.327 179.93 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.534 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 12.9 t80 -82.96 -63.31 1.39 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 0.0 111.018 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.58 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.3 p -91.94 -32.17 15.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.441 1.088 . . . . 0.0 108.262 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.58 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.2 ttmt 93.79 24.23 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 0.0 109.238 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.596 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 4.9 tt0 -86.32 127.03 34.73 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.546 1.154 . . . . 0.0 110.289 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.47 ' CB ' ' HG2' ' A' ' 25' ' ' GLN . 0.6 OUTLIER -80.64 122.96 27.74 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 0.0 109.29 -179.97 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.62 -53.92 0.68 Allowed Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.531 1.144 . . . . 0.0 111.036 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.596 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 21.5 p-80 -107.69 161.26 15.04 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.446 0.733 . . . . 0.0 109.607 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.0 m95 -96.97 164.24 12.62 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 107.961 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.778 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.64 -39.8 77.81 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.549 1.155 . . . . 0.0 109.261 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.92 -13.32 33.05 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.317 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.2 t0 -127.24 28.95 5.65 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.463 1.102 . . . . 0.0 109.315 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.5 t -71.98 122.35 87.08 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.104 . . . . 0.0 108.3 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.463 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.06 0.15 9.28 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.514 1.797 . . . . 0.0 111.047 179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -94.04 -19.37 20.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.559 1.162 . . . . 0.0 109.344 179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.509 ' NZ ' ' C2 ' ' B' ' 307' ' ' ' C' . 0.1 OUTLIER -48.9 149.6 3.13 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 0.0 109.303 179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.404 ' O ' ' C ' ' A' ' 44' ' ' ARG . 18.5 Cg_endo -74.98 60.18 5.36 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.546 1.814 . . . . 0.0 111.006 179.974 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.404 ' C ' ' O ' ' A' ' 43' ' ' PRO . 0.1 OUTLIER 38.66 87.6 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.413 1.071 . . . . 0.0 110.299 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 87.37 -178.32 47.62 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.466 1.104 . . . . 0.0 110.927 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 -43.72 0.65 Allowed 'Cis proline' 0 C--N 1.36 1.143 0 C-N-CA 121.029 -2.488 . . . . 0.0 110.964 0.078 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 5.0 ttp85 62.36 102.64 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 0.0 110.286 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -157.16 170.01 34.33 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.49 1.119 . . . . 0.0 111.017 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 84.85 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.491 1.785 . . . . 0.0 111.003 -179.937 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 2.9 mtt180 -66.68 112.66 10.11 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 0.0 110.288 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 113.66 3.85 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.457 1.767 . . . . 0.0 111.054 179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -116.28 138.41 51.34 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.108 . . . . 0.0 110.319 -179.957 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 24.4 m -81.69 147.84 29.3 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.467 1.104 . . . . 0.0 110.34 -179.882 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 39.4 m -40.37 -51.85 2.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.511 1.132 . . . . 0.0 110.026 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 13.5 tp 62.68 109.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.515 1.134 . . . . 0.0 109.271 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.555 1.16 . . . . 0.0 109.282 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . 0.632 " H4'" ' OP1' ' B' ' 305' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.496 3.579 3 O4'-C4'-C3' 90.328 -10.837 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . 0.632 ' OP1' " H4'" ' B' ' 304' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.505 -1.862 2 C1'-O4'-C4' 116.571 7.746 OUTLIER-DELTA 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 4 4 . 1 . 018 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.534 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.967 1 O4'-C4'-C3' 91.635 -9.904 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.509 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 C1'-O4'-C4' 117.354 8.616 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.575 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.502 -2.053 3 O4'-C4'-C3' 90.819 -10.487 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 4 4 . 1 . 018 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.778 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.015 2 O4'-C4'-C3' 91.628 -9.909 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 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 -0.334 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 6.3 m -140.47 118.55 11.93 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.542 1.151 . . . . 0.0 110.411 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.5 m -131.02 152.97 38.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -140.4 155.71 23.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.448 1.093 . . . . 0.0 109.364 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 97.6 p -107.59 139.47 42.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.494 1.121 . . . . 0.0 109.976 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -123.25 164.3 16.33 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.487 1.117 . . . . 0.0 111.026 -179.976 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.49 -59.38 1.22 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.555 0.797 . . . . 0.0 110.298 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 4.0 mtpt 62.63 66.53 0.76 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.435 1.084 . . . . 0.0 109.319 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.3 mt-30 -172.82 87.43 0.07 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.525 1.141 . . . . 0.0 110.341 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -170.45 95.74 0.24 Allowed 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 0.0 109.242 -179.919 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -175.1 104.03 0.09 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.465 1.103 . . . . 0.0 110.303 179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -149.43 75.6 1.28 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.51 1.131 . . . . 0.0 110.262 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -172.85 -163.73 27.1 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.521 1.138 . . . . 0.0 111.019 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -155.04 -151.39 5.83 Favored Glycine 0 CA--C 1.53 1.025 0 N-CA-C 110.98 -0.848 . . . . 0.0 110.98 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -111.52 98.56 7.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.547 0.792 . . . . 0.0 110.278 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.418 ' HB2' ' NH2' ' A' ' 18' ' ' ARG . 6.9 mtm-85 -102.15 173.49 6.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 110.286 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -125.74 122.24 35.68 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 0.0 110.296 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -109.83 50.58 0.79 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.577 1.173 . . . . 0.0 110.285 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 50.8 m 65.28 -74.58 0.05 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 0.0 109.966 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 27.8 pt20 -166.89 30.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.568 1.168 . . . . 0.0 110.285 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.792 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.4 OUTLIER -44.88 96.21 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.114 . . . . 0.0 109.321 179.975 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 2.8 m-20 -73.94 156.61 37.44 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.533 1.145 . . . . 0.0 109.305 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 4.9 mmt180 -67.8 -3.97 11.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.307 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.0 m-20 -133.09 27.95 4.16 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.487 1.117 . . . . 0.0 109.274 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 20.8 mt-30 -115.85 -178.39 3.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.127 . . . . 0.0 110.268 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 36.7 t -112.39 147.92 35.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.561 1.163 . . . . 0.0 108.286 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.792 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -106.94 19.84 19.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.546 1.154 . . . . 0.0 109.348 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 2.2 t80 -124.14 -64.21 1.15 Allowed 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.441 1.088 . . . . 0.0 111.024 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.617 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.2 p -87.35 -36.87 17.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.115 . . . . 0.0 108.231 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.617 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.2 OUTLIER 96.66 31.86 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.436 1.085 . . . . 0.0 109.306 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.592 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -93.76 175.55 6.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.46 1.1 . . . . 0.0 110.251 -179.963 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.467 ' HG2' ' CG ' ' A' ' 25' ' ' GLN . 0.2 OUTLIER -125.4 120.36 30.84 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 109.288 -179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 141.99 -46.42 0.88 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.393 1.058 . . . . 0.0 111.045 -179.948 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.6 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 27.2 p-80 -112.78 173.89 6.16 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.554 0.796 . . . . 0.0 109.597 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.9 m95 -110.79 166.24 11.19 Favored 'General case' 0 C--N 1.325 -0.47 0 N-CA-C 107.947 -1.131 . . . . 0.0 107.947 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.635 ' HB2' ' O6 ' ' B' ' 309' ' ' ' G' . . . -57.71 -40.84 80.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 0.0 109.32 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 14.2 mmtt -67.94 -7.81 31.72 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.374 179.925 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -130.13 24.97 5.24 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.088 . . . . 0.0 109.26 -179.914 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.6 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.9 t -70.85 126.03 92.09 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.301 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.408 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -75.05 0.6 8.73 Favored 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.456 1.766 . . . . 0.0 110.999 -179.947 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 1.1 tttt -83.73 -19.71 34.71 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 0.0 109.286 -179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 2.9 mtmt -56.51 109.44 1.69 Allowed Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.483 1.114 . . . . 0.0 109.302 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 117.42 4.91 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.456 1.766 . . . . 0.0 111.069 179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.96 120.34 4.77 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.612 1.195 . . . . 0.0 110.323 -179.954 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -56.61 176.56 1.01 Allowed Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.475 1.11 . . . . 0.0 111.021 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 171.04 70.12 Favored 'Cis proline' 0 C--N 1.361 1.184 0 C-N-CA 121.016 -2.493 . . . . 0.0 111.052 -0.002 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.7 161.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 0.0 110.313 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.51 -114.83 1.32 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.515 1.134 . . . . 0.0 111.012 179.938 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 150.07 37.9 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.453 1.765 . . . . 0.0 110.988 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . 0.443 ' NH1' ' HB2' ' A' ' 50' ' ' ARG . 0.4 OUTLIER 64.31 143.05 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.508 1.13 . . . . 0.0 110.291 179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 -53.68 0.1 OUTLIER 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 111.043 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 tt0 54.22 80.38 0.12 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.461 1.1 . . . . 0.0 110.255 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.405 HG23 ' N ' ' A' ' 54' ' ' SER . 8.5 t -112.55 -47.57 3.07 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.155 . . . . 0.0 110.485 179.927 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.405 ' N ' HG23 ' A' ' 53' ' ' THR . 0.3 OUTLIER -134.23 -58.32 0.84 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.494 1.121 . . . . 0.0 109.941 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 20.8 tp -44.42 138.79 3.03 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.458 1.099 . . . . 0.0 109.284 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 3.2 tt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 109.272 -179.961 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.944 3 O4'-C4'-C3' 90.824 -10.483 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.971 2 C1'-O4'-C4' 115.409 6.455 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.01 1 O4'-C4'-C3' 90.921 -10.414 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.562 " C5'" HO2' ' B' ' 306' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.954 2 C1'-O4'-C4' 117.236 8.484 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.997 2 O4'-C4'-C3' 91.432 -10.049 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.635 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.954 3 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 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 -0.33 0 N-CA-C 109.362 -0.607 . . . . 0.0 109.362 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.0 t -68.21 141.88 55.83 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.547 1.154 . . . . 0.0 110.32 -179.898 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 79.5 t -77.03 121.83 30.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.522 1.139 . . . . 0.0 109.333 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 2.0 p -113.27 -35.65 2.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 54.7 p -56.52 124.73 19.23 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 0.0 110.007 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -149.63 -143.55 3.78 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.444 1.09 . . . . 0.0 110.991 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.0 tm0? -142.11 115.76 9.13 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 0.736 . . . . 0.0 110.304 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -129.92 -73.46 0.56 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 0.0 109.331 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.9 mm100 -148.48 121.56 8.87 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 0.0 110.321 179.939 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -142.1 111.21 6.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.101 . . . . 0.0 109.316 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -122.19 143.76 49.38 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 110.29 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 179.25 167.24 1.03 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.425 1.078 . . . . 0.0 110.279 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 118.72 89.73 1.29 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.567 1.167 . . . . 0.0 111.022 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -75.22 169.21 54.72 Favored Glycine 0 CA--C 1.529 0.941 0 N-CA-C 111.004 -0.839 . . . . 0.0 111.004 179.94 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 10.6 mt-10 -137.73 107.67 6.33 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.465 0.744 . . . . 0.0 110.296 179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -175.84 152.32 1.23 Allowed 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.485 1.116 . . . . 0.0 110.245 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -42.19 151.14 0.11 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.508 1.13 . . . . 0.0 110.298 179.947 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.463 ' HG2' ' C5 ' ' B' ' 308' ' ' ' U' . 3.6 mtt85 -93.64 50.82 1.5 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 0.0 110.352 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 13.8 t 44.0 -95.55 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.556 1.16 . . . . 0.0 109.996 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.442 ' N ' ' O ' ' A' ' 18' ' ' ARG . 15.3 tp60 -142.65 53.41 1.41 Allowed 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.517 1.136 . . . . 0.0 110.227 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.618 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.5 OUTLIER -51.11 102.42 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 109.299 -179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 309' ' ' ' G' . 0.5 OUTLIER -82.78 148.36 27.86 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.477 1.11 . . . . 0.0 109.261 -179.975 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.1 mmm180 -65.15 -8.95 19.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.53 1.144 . . . . 0.0 110.313 179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 -124.61 29.94 6.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 109.217 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 51.1 mt-30 -122.56 175.72 6.32 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 0.0 110.32 179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.42 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 49.7 t -100.61 133.91 44.36 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.459 1.099 . . . . 0.0 108.292 179.939 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.618 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -100.14 29.98 4.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 0.0 109.305 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.605 ' O ' ' C2 ' ' B' ' 306' ' ' ' U' . 26.1 t80 -127.9 -64.51 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.475 1.109 . . . . 0.0 111.069 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.54 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.06 -20.59 21.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.437 1.086 . . . . 0.0 108.311 179.941 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.506 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.7 OUTLIER 88.34 22.62 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 0.0 109.282 179.976 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.54 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 7.3 mm-40 -77.56 -175.43 3.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.108 . . . . 0.0 110.273 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 15.4 ttpp -139.61 121.88 15.94 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.57 1.168 . . . . 0.0 109.27 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.29 -46.6 1.07 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.484 1.115 . . . . 0.0 110.951 179.952 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.4 p-80 -107.75 159.46 16.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 0.739 . . . . 0.0 109.564 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m95 -97.56 161.25 13.86 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.55 1.156 . . . . 0.0 107.977 179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.507 ' HB1' " H1'" ' B' ' 307' ' ' ' C' . . . -58.95 -36.65 75.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 0.0 109.274 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 19.4 mmtt -65.15 -11.15 37.22 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.549 1.155 . . . . 0.0 109.307 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -132.73 30.23 4.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.471 1.107 . . . . 0.0 109.312 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.6 t -70.09 131.96 88.59 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.493 1.121 . . . . 0.0 108.279 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.429 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 1.32 7.85 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 0.0 111.017 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 6.1 tttp -89.08 -21.79 23.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.577 1.173 . . . . 0.0 109.34 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.455 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 27.2 mttt -45.35 103.65 0.35 Allowed Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.31 179.966 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.8 Cg_endo -74.91 -36.82 2.4 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.471 1.774 . . . . 0.0 111.082 179.928 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 178.57 114.6 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 110.246 179.936 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.89 175.84 14.06 Favored Glycine 0 CA--C 1.529 0.946 0 O-C-N 124.52 1.137 . . . . 0.0 111.085 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 133.2 30.32 Favored 'Cis proline' 0 C--N 1.359 1.129 0 C-N-CA 121.024 -2.49 . . . . 0.0 111.007 0.02 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.22 163.26 40.43 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.102 . . . . 0.0 110.251 179.948 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 126.54 146.66 6.61 Favored Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.583 1.177 . . . . 0.0 110.997 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 123.55 7.99 Favored 'Trans proline' 0 C--N 1.359 1.127 0 O-C-N 124.53 1.805 . . . . 0.0 111.027 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.5 tpp180 -148.45 123.83 5.1 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.469 1.105 . . . . 0.0 110.336 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 96.98 1.04 Allowed 'Trans proline' 0 C--N 1.36 1.152 0 O-C-N 124.461 1.769 . . . . 0.0 110.947 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 2.4 mm-40 66.88 116.49 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.473 1.108 . . . . 0.0 110.264 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.1 m -93.35 90.07 6.62 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.386 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 70.5 m -75.33 -58.52 3.23 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.541 1.151 . . . . 0.0 110.025 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 11.0 mt 67.0 166.83 0.23 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 0.0 109.292 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.481 ' C ' HD23 ' A' ' 56' ' ' LEU . 2.2 tt . . . . . 0 C--N 1.324 -0.517 0 O-C-N 124.522 1.139 . . . . 0.0 109.252 -179.965 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 304' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.91 1 C1'-O4'-C4' 114.212 5.124 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 305' ' ' ' A' . . . . . 0.555 " O2'" " C5'" ' B' ' 305' ' ' ' A' . . . . . . . . 0 O4'--C4' 1.494 3.385 3 O4'-C4'-C3' 91.81 -9.779 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 4 4 . 1 . 020 nuclear nobuild full ' B' B ' 306' ' ' ' U' . . . . . 0.605 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.876 1 O4'-C4'-C3' 91.27 -10.164 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 307' ' ' ' C' . . . . . 0.507 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.943 2 C1'-O4'-C4' 117.28 8.533 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 308' ' ' ' U' . . . . . 0.463 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.899 2 O4'-C4'-C3' 91.982 -9.656 . 0.014 3a . 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 309' ' ' ' G' . . . . . 0.462 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.917 1 O4'-C4'-C3' 90.347 -10.824 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_