data_1wwf_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 1wwf _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 . . . . . 0.437 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -65.41 -8.99 21.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -125.78 30.07 5.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.437 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.7 mt-30 -112.32 178.34 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 45.2 t -110.19 129.52 55.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.63 33.6 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 20.8 t80 -129.27 -62.28 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.967 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.516 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.2 p -98.96 -19.5 17.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.516 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 88.46 22.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.587 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.6 tp10 -86.64 139.33 30.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.32 125.77 45.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.98 -41.43 1.49 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.587 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.0 p-80 -116.62 156.53 26.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 0.746 . . . . 0.0 109.639 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m95 -92.55 159.48 15.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 108.033 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.27 -35.27 73.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.4 -9.5 42.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -131.74 23.81 4.67 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.515 1.134 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.568 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -63.56 124.79 85.77 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.301 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.487 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 0.45 8.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.495 1.787 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.4 tttp . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 mmt180 -67.76 -6.99 23.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -129.69 24.06 5.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -110.48 120.89 43.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.436 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.7 t -55.78 129.53 39.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.34 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.33 32.09 2.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.436 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 16.6 t80 -127.93 -63.44 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.8 p -95.83 -25.26 16.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 108.31 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.55 25.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.501 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.3 mt-10 -95.32 120.66 35.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.309 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.32 127.24 32.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.232 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.4 -41.57 1.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.473 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 9.2 p-80 -119.24 155.76 31.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 109.585 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -88.51 158.45 18.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.424 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.45 -34.84 73.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.6 mttm -66.44 -10.32 42.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -128.05 21.42 6.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.6 t -65.35 125.97 90.51 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 108.314 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 1.13 8.08 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.821 . . . . 0.0 110.951 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.426 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.44 -11.83 18.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 20.5 p-10 -126.85 34.53 4.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.426 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 27.7 tt0 -127.0 122.1 33.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 110.259 -179.868 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.423 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.5 t -63.96 133.82 53.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.71 31.61 3.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.423 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 28.0 t80 -128.73 -63.47 0.97 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -92.36 -21.57 20.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 108.257 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.07 21.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.369 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -77.51 -177.42 4.72 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.54 111.86 8.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -56.7 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.569 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 29.2 p-80 -95.86 169.44 10.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 0.736 . . . . 0.0 109.615 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.1 m0 -103.85 160.08 15.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.72 -36.79 74.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -66.38 -12.62 57.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.241 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.6 t0 -128.43 25.47 5.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 0.0 109.258 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.569 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.5 t -66.45 132.05 94.25 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 108.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.01 1.32 7.87 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.405 1.739 . . . . 0.0 111.03 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.48 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.217 -0.66 . . . . 0.0 109.217 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.36 -9.37 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -134.81 27.62 3.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.48 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.6 tt0 -114.66 127.0 55.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.387 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.3 t -55.17 131.99 46.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 108.232 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.02 31.99 3.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 13.4 t80 -128.73 -62.53 1.01 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.7 p -96.11 -14.0 23.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 81.41 23.04 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.625 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.8 tt0 -89.06 123.02 32.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.9 tttm -85.35 124.97 32.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.47 -41.84 1.35 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.467 1.105 . . . . 0.0 110.955 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.625 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.5 p-80 -118.83 155.98 30.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 0.755 . . . . 0.0 109.63 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.42 159.63 17.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 107.958 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.75 -37.1 75.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -12.74 45.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.369 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -126.94 25.59 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.342 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.547 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.0 t -68.02 127.49 93.31 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 108.386 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -16.42 20.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.396 1.735 . . . . 0.0 110.987 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . 0.448 ' O ' ' NZ ' ' A' ' 41' ' ' LYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -69.3 -5.84 25.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 110.338 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.4 p30 -123.32 20.98 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -114.39 165.68 12.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.413 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 52.5 t -90.3 132.95 35.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 108.236 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.28 32.24 3.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.6 t80 -128.96 -63.26 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.5 p -92.46 -22.69 19.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 91.67 23.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.238 179.94 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.1 mm-40 -81.35 -175.93 5.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 19.0 pttp -139.69 125.93 20.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.352 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.1 -37.57 2.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.524 1.14 . . . . 0.0 110.957 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.3 p-80 -118.16 156.24 29.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 0.79 . . . . 0.0 109.631 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -93.83 162.16 14.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 108.029 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.413 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.77 -35.34 74.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.259 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.24 -7.71 39.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -129.42 16.96 5.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.17 132.16 92.34 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 108.305 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 0.68 8.63 Favored 'Trans proline' 0 C--N 1.359 1.094 0 O-C-N 124.541 1.811 . . . . 0.0 110.936 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 25.2 tttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.42 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.49 -8.15 17.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p30 -135.79 28.57 3.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.42 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 4.0 tt0 -118.72 130.58 55.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 49.3 t -59.96 131.62 51.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 108.341 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.81 30.6 3.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -127.06 -62.87 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.506 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.4 p -93.5 -19.06 21.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.305 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.454 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.37 26.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.506 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.6 mt-10 -100.08 123.98 44.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.4 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -81.87 137.34 35.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.36 -32.35 3.24 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.532 1.145 . . . . 0.0 111.058 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 24.6 p-80 -132.26 164.87 25.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 0.736 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m95 -98.97 158.49 15.61 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.407 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.45 -34.62 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.5 -11.29 42.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.15 28.87 4.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.8 t -65.9 129.71 94.32 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 1.09 8.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.538 1.809 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.416 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.7 mmm180 -67.49 -7.44 25.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.7 p30 -126.48 25.58 6.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.416 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 9.0 tt0 -115.56 119.88 37.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -57.88 134.03 55.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.353 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.57 31.66 3.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.5 t80 -128.73 -63.3 0.98 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.624 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -91.61 -32.63 15.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 108.302 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.624 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 98.48 28.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.233 179.943 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.471 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -109.54 129.01 55.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 110.309 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 122.67 -27.58 5.94 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.556 1.16 . . . . 0.0 111.081 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.574 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 28.8 p-80 -136.02 161.34 35.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 0.729 . . . . 0.0 109.575 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -95.92 158.29 15.51 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.29 -34.5 72.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.2 mptt -65.67 -11.84 48.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.357 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.62 27.54 4.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.574 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.0 t -65.65 132.3 94.92 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.453 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 0.92 8.33 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.564 1.823 . . . . 0.0 110.982 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.117 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.97 -7.92 19.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -130.57 29.17 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.358 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -118.0 126.25 51.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.415 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 53.3 t -57.39 131.73 50.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 108.276 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.08 32.33 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.912 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 19.2 t80 -128.52 -63.08 1.0 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.564 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -94.92 -25.3 16.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.67 25.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.324 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.9 mm-40 -93.62 123.85 37.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -82.47 124.52 30.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.38 -47.97 0.88 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.489 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.7 p-80 -113.51 163.86 14.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 0.785 . . . . 0.0 109.558 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -98.12 160.21 14.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 107.967 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.415 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -58.97 -37.69 77.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.38 -10.41 43.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.346 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.98 27.02 5.19 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.262 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.489 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.9 t -72.48 131.78 84.36 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 108.276 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 1.05 8.2 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.548 1.815 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 tttp . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 109.289 -179.971 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -9.41 17.93 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.43 1.081 . . . . 0.0 110.345 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -126.06 31.66 5.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.88 175.85 5.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.403 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.1 t -109.81 131.77 54.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 108.293 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.46 29.38 4.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.403 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 33.2 t80 -126.48 -65.33 0.98 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.113 . . . . 0.0 110.977 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.581 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.86 -12.82 32.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.488 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 79.55 23.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.581 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.5 mm-40 -81.53 -175.38 5.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 22.8 tttt -141.18 124.1 16.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.83 -44.63 1.19 Allowed Glycine 0 CA--C 1.532 1.11 0 O-C-N 124.489 1.118 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.4 p-80 -110.9 164.71 12.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 0.794 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m95 -98.44 159.21 15.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 107.978 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.23 -36.07 74.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -66.89 -10.37 47.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -129.13 21.79 5.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.2 t -62.37 131.14 93.71 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.442 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.96 0.53 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.584 1.834 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -69.33 -3.24 13.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -131.63 23.94 4.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 2.9 tt0 -117.87 143.28 46.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.358 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -71.11 129.1 38.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 108.313 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.27 33.22 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -129.89 -63.49 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 110.913 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.507 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.0 p -93.7 -19.49 21.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.07 . . . . 0.0 108.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 85.75 25.56 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 52.1 mt-10 -98.4 129.29 45.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.63 139.57 31.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.3 -39.56 1.98 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.083 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.585 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.9 p-80 -124.11 163.46 21.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 0.74 . . . . 0.0 109.643 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -98.64 161.65 13.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 108.001 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.8 -36.21 74.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.384 1.052 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -13.45 57.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.44 1.087 . . . . 0.0 109.318 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -129.36 29.28 5.13 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.585 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.6 t -67.97 125.43 91.41 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.437 1.085 . . . . 0.0 108.29 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.525 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 0.24 9.15 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.49 1.784 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.478 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 3.3 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 tpt180 -66.81 -7.53 22.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.365 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -133.19 25.87 4.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.478 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.5 OUTLIER -112.13 124.5 52.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.925 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.3 t -55.84 131.13 46.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.427 1.08 . . . . 0.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.58 32.48 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -128.86 -62.96 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.984 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -94.2 -22.15 18.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 108.375 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.08 24.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.597 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -93.72 127.86 39.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 0.0 110.305 179.951 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.463 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 6.5 tttt -89.09 124.33 34.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.41 -37.95 1.69 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.597 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.0 p-80 -122.83 155.86 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 0.745 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.28 159.39 17.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 107.957 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.73 -33.11 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -10.21 47.73 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.561 1.163 . . . . 0.0 109.366 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.7 24.2 5.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.409 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.2 t -69.49 132.44 89.44 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 108.329 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.403 ' HD2' ' SG ' ' A' ' 39' ' ' CYS . 18.6 Cg_endo -74.97 0.79 8.47 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.489 1.784 . . . . 0.0 111.057 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.347 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 16.0 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.4 tpt180 -67.48 -5.75 16.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 70.0 m-20 -133.16 26.34 4.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.462 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -104.45 -177.25 3.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.414 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.4 t -122.76 127.96 49.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.53 32.61 1.76 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.473 1.108 . . . . 0.0 109.355 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.414 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 16.2 t80 -129.25 -63.68 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.081 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.519 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -98.22 -7.67 28.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.095 . . . . 0.0 108.313 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.473 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 73.2 23.93 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.371 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.519 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 28.7 tt0 -86.57 166.29 15.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -124.73 130.21 51.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.52 -23.93 5.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.499 1.125 . . . . 0.0 111.019 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 32.1 p-80 -134.81 166.36 23.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 0.787 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -100.95 159.2 15.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 107.993 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.45 -40.07 77.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.26 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -14.83 37.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -126.32 27.79 6.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.395 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.57 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.7 t -68.82 132.51 90.64 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.518 1.136 . . . . 0.0 108.296 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.04 1.47 7.72 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.505 1.792 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.398 -0.593 . . . . 0.0 109.398 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.5 mmm180 -67.9 -6.31 21.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.7 t0 -131.23 24.78 4.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.233 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.422 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 46.0 tt0 -118.72 137.2 53.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.396 1.06 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.418 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 49.7 t -59.53 131.06 49.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 108.298 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.06 30.92 3.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.36 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 22.2 t80 -126.45 -62.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -93.7 -25.44 17.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.492 1.12 . . . . 0.0 108.31 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 92.18 26.98 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.85 110.85 22.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.354 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.422 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 11.6 pttt -70.12 123.8 22.5 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.595 1.184 . . . . 0.0 109.314 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.62 -56.47 0.61 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.432 1.082 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.1 p-80 -105.48 155.75 18.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.493 0.761 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -88.96 160.56 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 107.984 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.418 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -60.57 -32.82 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.58 -8.67 43.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -130.15 20.16 5.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -62.23 125.02 84.63 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.272 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 0.41 8.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.528 1.804 . . . . 0.0 111.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.184 -179.899 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.412 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.09 -6.85 19.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.412 1.07 . . . . 0.0 110.314 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -131.24 27.3 4.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.228 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.412 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 33.4 tt0 -118.17 130.66 56.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.269 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.408 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 49.4 t -57.21 131.46 50.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.16 30.76 3.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -126.07 -62.03 1.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.063 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -94.55 -23.76 17.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 108.34 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.47 25.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.238 179.908 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.521 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.47 125.25 39.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.33 127.45 33.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.55 -52.57 0.77 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.575 1.172 . . . . 0.0 110.954 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.463 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.5 p-80 -108.65 156.03 20.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 0.788 . . . . 0.0 109.592 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -90.15 161.27 15.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.05 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.408 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -60.05 -33.22 71.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.358 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -67.25 -10.1 47.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.25 25.38 5.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -68.42 126.45 92.72 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 108.28 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 0.39 8.98 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.449 1.762 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.8 t70 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.11 -9.41 30.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -127.99 27.24 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -110.16 -177.14 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 1.155 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.6 t -116.97 139.41 50.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.25 31.33 5.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 23.6 t80 -128.87 -62.68 1.0 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.974 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.554 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 30.0 p -96.43 -22.33 17.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 108.292 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.77 23.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.554 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.9 mm-40 -78.25 -179.1 6.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.314 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.0 ttpt -137.92 118.47 13.91 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.98 -44.75 1.16 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.601 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.8 p-80 -107.26 157.08 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.54 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -92.6 168.87 10.94 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.23 -47.49 78.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.1 mmtt -66.0 -10.35 38.83 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.432 1.083 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -116.84 14.2 15.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.601 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.8 t -68.81 120.2 74.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 0.0 108.276 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -0.04 9.49 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.44 1.758 . . . . 0.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.59 1.181 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -69.78 -3.76 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -130.61 20.95 5.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -115.26 150.58 35.97 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.576 1.173 . . . . 0.0 110.275 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.405 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 53.2 t -78.42 130.59 36.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.26 32.01 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 24.4 t80 -127.43 -62.67 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.966 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.604 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.1 p -93.05 -29.24 15.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.153 . . . . 0.0 108.265 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.604 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.53 26.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.479 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 12.1 mt-10 -102.77 132.45 48.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.57 140.66 29.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 125.61 -39.24 2.09 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.59 1.181 . . . . 0.0 111.051 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.529 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.9 p-80 -123.91 159.86 28.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.75 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.54 161.57 14.0 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.405 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.88 -34.15 72.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -67.26 -9.52 41.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -130.95 24.12 4.96 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.529 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -66.34 132.02 94.33 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.17 . . . . 0.0 108.394 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 0.7 8.56 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.465 1.771 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.9 mmm180 -68.99 -5.8 23.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -128.69 21.54 5.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.411 1.069 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.402 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 40.0 tt0 -113.23 129.13 56.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.406 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 52.5 t -57.57 130.23 45.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.71 31.93 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.331 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -127.4 -62.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.648 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.8 p -92.79 -33.71 14.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.648 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.1 ttmt 100.04 29.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.189 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.536 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER -105.59 123.91 48.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.402 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -79.78 136.94 36.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.29 -42.97 1.34 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.563 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.5 p-80 -120.34 156.15 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.55 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -91.19 161.37 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 107.987 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . 0.406 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.67 -33.97 72.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -65.98 -12.15 52.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.312 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -129.71 27.11 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.362 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.563 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.0 t -66.89 125.4 90.75 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.467 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.09 0.64 8.7 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.463 1.77 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.474 ' HB2' ' CB ' ' A' ' 25' ' ' GLN . 13.1 m-20 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -67.97 -4.95 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -134.62 25.31 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.474 ' CB ' ' HB2' ' A' ' 22' ' ' ASP . 22.6 tt0 -117.77 127.02 53.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.311 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.6 t -56.63 135.37 54.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 108.297 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.72 31.47 4.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.5 t80 -129.77 -63.62 0.91 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.503 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 28.5 p -91.43 -5.79 53.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 108.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 8.6 mmtp 71.78 23.05 3.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.503 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 24.4 tt0 -84.65 168.67 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -127.18 127.48 44.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.66 -42.8 1.35 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 33.7 p-80 -114.52 163.83 14.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 109.655 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -98.47 159.82 14.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 108.036 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.34 -37.29 74.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.86 -13.24 43.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -128.49 29.23 5.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.3 t -69.81 131.99 89.09 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 108.335 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.425 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.04 0.75 8.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.51 1.794 . . . . 0.0 110.985 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.3 tttp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.279 179.979 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.479 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -8.5 26.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.247 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.39 25.88 4.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.479 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -109.77 119.01 38.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.297 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.3 t -53.3 132.94 39.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.311 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 30.78 3.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.238 -179.899 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 25.1 t80 -127.72 -63.81 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.571 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -90.99 -28.34 18.08 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 108.321 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.03 28.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.574 1.171 . . . . 0.0 109.292 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -105.67 129.91 53.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.407 ' HB3' ' CG ' ' A' ' 25' ' ' GLN . 17.2 pttp -86.92 137.57 32.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.52 -26.53 4.33 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.458 1.099 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.578 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.5 p-80 -137.29 157.13 47.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 109.579 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -92.09 159.42 15.69 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.97 -32.42 70.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 25.0 mttt -67.97 -9.18 43.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -130.98 22.05 4.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.578 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -62.59 132.06 94.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.02 0.65 8.65 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ASP . . . . . 0.424 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 22.3 t0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.58 -7.64 15.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.267 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -128.53 30.17 5.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' GLN . . . . . 0.424 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 0.4 OUTLIER -111.47 -177.65 3.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.331 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' CYS . . . . . 0.409 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.5 t -116.51 132.67 56.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 108.269 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.18 33.82 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' TYR . . . . . 0.409 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 15.2 t80 -130.67 -63.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -95.37 -21.85 18.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 108.333 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 89.54 23.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.448 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 29.4 tp10 -80.43 163.87 23.49 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -117.07 110.98 18.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.22 -58.91 0.48 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.562 1.163 . . . . 0.0 110.99 179.905 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 37.9 p-80 -98.34 172.82 7.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -108.84 164.82 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 107.942 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.39 -38.23 76.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.3 mtmt -65.05 -11.13 35.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -131.69 30.65 4.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.624 1.202 . . . . 0.0 109.225 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 39' ' ' CYS . . . . . 0.591 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -72.6 127.21 90.22 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 108.292 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 40' ' ' PRO . . . . . 0.469 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.06 0.32 9.07 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.581 1.832 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 64.6 p -99.19 116.92 32.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 78.7 t -132.31 -63.12 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -94.66 138.9 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.8 m -164.57 127.53 2.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.51 176.05 20.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 110.974 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -134.84 129.1 33.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.504 0.767 . . . . 0.0 110.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -114.67 105.14 12.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.6 tp60 -114.52 106.8 14.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -97.74 103.08 14.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.08 144.25 45.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.71 148.63 0.43 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.092 . . . . 0.0 110.318 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.57 158.57 19.34 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.59 75.36 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -157.49 70.3 0.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.29 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.42 ' NH1' ' HD2' ' A' ' 30' ' ' LYS . 9.9 ttt180 -171.16 170.82 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.11 131.15 51.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.454 ' O ' ' N ' ' A' ' 20' ' ' GLN . 29.6 mtm180 -84.88 48.33 1.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.258 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.414 ' O ' ' C ' ' A' ' 20' ' ' GLN . 1.0 OUTLIER -41.68 96.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.454 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 38.12 52.52 1.6 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.3 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -46.03 102.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.34 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.44 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -62.14 133.86 55.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -65.41 -8.99 21.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -125.78 30.07 5.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.437 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.7 mt-30 -112.32 178.34 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 45.2 t -110.19 129.52 55.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.63 33.6 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.596 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.8 t80 -129.27 -62.28 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.967 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.516 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.2 p -98.96 -19.5 17.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.516 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 88.46 22.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.587 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.6 tp10 -86.64 139.33 30.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.32 125.77 45.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.98 -41.43 1.49 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.587 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.0 p-80 -116.62 156.53 26.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 0.746 . . . . 0.0 109.639 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m95 -92.55 159.48 15.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 108.033 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.499 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.27 -35.27 73.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.4 -9.5 42.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -131.74 23.81 4.67 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.515 1.134 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.568 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -63.56 124.79 85.77 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.301 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.487 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 0.45 8.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.495 1.787 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.4 tttp -95.68 -18.3 20.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.61 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 65.6 mttt -58.74 151.41 53.25 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 157.76 42.55 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.476 1.777 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 7.4 mtt180 -67.93 167.12 14.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -153.74 175.92 31.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.471 1.107 . . . . 0.0 110.998 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 137.38 50.01 Favored 'Cis proline' 0 C--N 1.361 1.197 0 C-N-CA 121.009 -2.496 . . . . 0.0 110.981 -0.003 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -170.8 87.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 110.248 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -113.37 157.08 15.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 153.46 41.73 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 110.98 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.02 147.42 39.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -44.53 0.33 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.481 1.779 . . . . 0.0 111.024 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 49.0 tt0 46.86 94.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.2 t -87.96 147.75 24.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 110.413 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -166.32 93.67 0.52 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 110.002 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.9 tp 62.92 152.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 109.351 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.178 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.691 19.844 3 O4'-C4'-C3' 83.321 -15.842 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 001 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.511 ' C6 ' " H2'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 90.163 -10.955 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.596 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 O4'-C4'-C3' 91.14 -10.257 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.61 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.983 8.203 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 90.407 -10.78 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.499 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 91.471 -10.021 . 0.012 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.993 2 O4'-C4'-C3' 92.497 -9.288 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.1 m -139.1 99.86 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.391 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 27.5 m -119.75 116.33 50.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 78.4 t -137.35 144.67 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 63.8 m -114.58 160.4 19.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.006 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -139.66 -81.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 65.78 95.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 0.78 . . . . 0.0 110.295 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.3 116.18 23.49 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -159.17 107.02 1.8 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -111.04 110.42 20.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.322 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.9 ttt180 -119.49 112.05 18.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -122.42 78.36 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.31 -108.81 2.6 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.433 1.083 . . . . 0.0 111.033 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 80.28 -67.97 3.39 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -50.92 112.22 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 0.774 . . . . 0.0 110.323 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 20.4 ptp180 -117.55 -174.09 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 110.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 32.5 mtt-85 -47.96 -72.3 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.8 ptt-85 -108.68 58.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.41 110.76 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' OD1' ' A' ' 22' ' ' ASP . 1.7 mt-30 39.24 46.34 1.26 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.615 1.197 . . . . 0.0 110.348 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -76.21 80.85 3.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.6 OUTLIER -60.69 163.82 5.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.172 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 mmt180 -67.76 -6.99 23.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -129.69 24.06 5.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -110.48 120.89 43.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.436 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.7 t -55.78 129.53 39.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.34 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.563 ' HB1' ' C6 ' ' B' ' 509' ' ' ' G' . . . -97.33 32.09 2.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 16.6 t80 -127.93 -63.44 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.8 p -95.83 -25.26 16.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 108.31 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.55 25.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.501 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.3 mt-10 -95.32 120.66 35.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.309 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.32 127.24 32.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.232 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.4 -41.57 1.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.473 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 9.2 p-80 -119.24 155.76 31.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 109.585 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -88.51 158.45 18.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.45 -34.84 73.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.6 mttm -66.44 -10.32 42.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -128.05 21.42 6.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.424 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.6 t -65.35 125.97 90.51 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 108.314 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 1.13 8.08 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.821 . . . . 0.0 110.951 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.5 -21.32 18.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.3 OUTLIER -92.45 143.33 27.12 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.42 ' O ' ' O ' ' A' ' 44' ' ' ARG . 18.4 Cg_endo -75.0 53.6 3.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.437 1.756 . . . . 0.0 110.956 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.42 ' O ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER 58.8 119.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.277 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -109.0 176.06 19.58 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 166.29 83.6 Favored 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 121.016 -2.494 . . . . 0.0 111.038 -0.081 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.34 123.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.316 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -162.32 -151.12 6.22 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 86.47 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.54 1.81 . . . . 0.0 110.961 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 21.0 mmt85 -142.18 148.7 49.19 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -59.28 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 54' ' ' SER . 0.0 OUTLIER 42.63 92.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.6 m 63.37 -77.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.568 1.167 . . . . 0.0 110.462 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 52' ' ' GLN . 0.1 OUTLIER 71.8 120.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.043 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.6 tm? -173.91 82.12 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.248 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 0.519 " H2'" ' C6 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.884 1 C5'-C4'-O4' 141.848 23.32 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.625 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 91.05 -10.321 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.625 ' C6 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.916 1 O4'-C4'-C3' 91.38 -10.086 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.499 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.87 2 C1'-O4'-C4' 116.939 8.154 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.926 2 O4'-C4'-C3' 92.3 -9.429 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.563 ' C6 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.833 1 O4'-C4'-C3' 90.646 -10.61 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 O4'-C4'-C3' 91.68 -9.871 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.3 p -65.02 128.19 34.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 110.402 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -83.74 161.22 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.249 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.1 p -159.04 152.3 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 61.0 p -166.92 116.56 0.87 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.984 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.77 145.35 7.62 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.509 1.13 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -147.4 129.66 15.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.59 0.818 . . . . 0.0 110.279 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -100.37 133.91 44.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.86 76.71 1.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.5 t0 -110.94 115.87 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.5 mmm180 52.77 101.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -139.04 144.63 38.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -105.01 86.59 0.51 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.55 89.16 0.09 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.946 -0.861 . . . . 0.0 110.946 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -41.21 -60.29 1.29 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 0.775 . . . . 0.0 110.264 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 128.79 11.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 1.097 . . . . 0.0 110.221 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.04 153.77 1.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.535 ' CG ' ' C5 ' ' B' ' 508' ' ' ' C' . 0.0 OUTLIER -144.54 48.58 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 110.304 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' GLN . 35.1 t 39.91 53.0 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.117 . . . . 0.0 109.98 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 4.9 tt0 38.52 52.65 1.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.493 HD21 ' C2 ' ' B' ' 509' ' ' ' G' . 0.8 OUTLIER -40.1 109.34 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.451 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -64.07 140.0 58.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.1 OUTLIER -62.44 -11.83 18.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 20.5 p-10 -126.85 34.53 4.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.426 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 27.7 tt0 -127.0 122.1 33.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 110.259 -179.868 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.423 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.5 t -63.96 133.82 53.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.422 ' CB ' HD12 ' A' ' 21' ' ' LEU . . . -99.71 31.61 3.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.606 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 28.0 t80 -128.73 -63.47 0.97 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -92.36 -21.57 20.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 108.257 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.07 21.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.369 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -77.51 -177.42 4.72 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.54 111.86 8.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -56.7 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.569 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 29.2 p-80 -95.86 169.44 10.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 0.736 . . . . 0.0 109.615 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.1 m0 -103.85 160.08 15.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.401 ' O ' ' CD ' ' A' ' 42' ' ' LYS . . . -58.72 -36.79 74.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -66.38 -12.62 57.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.241 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.6 t0 -128.43 25.47 5.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 0.0 109.258 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.569 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.5 t -66.45 132.05 94.25 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 108.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.01 1.32 7.87 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.405 1.739 . . . . 0.0 111.03 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.76 -20.03 17.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.512 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 32.6 mtpt -63.19 146.15 96.23 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 55.76 4.02 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.56 1.821 . . . . 0.0 110.971 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.415 ' NH2' ' HA ' ' A' ' 40' ' ' PRO . 10.7 mtm105 -63.16 116.62 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.369 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 136.97 176.4 14.34 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.455 1.097 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 152.9 98.8 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.056 -2.477 . . . . 0.0 111.046 -0.051 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 10.4 mtp180 -62.82 135.79 57.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.67 -164.04 27.46 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.159 . . . . 0.0 110.95 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.05 140.06 24.87 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.419 1.747 . . . . 0.0 111.008 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -84.14 145.66 46.55 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.315 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 154.2 42.15 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.485 1.782 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -75.88 158.08 32.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.271 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 15.2 t -92.93 128.34 38.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.469 1.106 . . . . 0.0 110.455 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 93.9 p -84.67 166.48 17.04 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.391 1.057 . . . . 0.0 110.013 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -138.43 73.01 1.42 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.411 1.069 . . . . 0.0 109.351 179.927 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.898 3 C5'-C4'-O4' 130.074 14.91 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.57 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 93.431 -8.621 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.606 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.91 2 O4'-C4'-C3' 90.694 -10.575 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.512 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.535 ' C5 ' ' CG ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.021 2 O4'-C4'-C3' 93.373 -8.662 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.493 ' C2 ' HD21 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 O4'-C4'-C3' 91.261 -10.171 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.885 2 O4'-C4'-C3' 91.401 -10.07 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 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 -0.344 0 N-CA-C 109.357 -0.609 . . . . 0.0 109.357 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 79.0 m -143.64 136.39 27.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.329 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 72.4 t -49.39 142.35 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 34.9 m -53.49 173.47 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.241 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -113.9 142.44 46.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.975 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -113.74 148.22 18.68 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.565 1.166 . . . . 0.0 110.991 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 37.7 mt-30 -94.11 163.85 13.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 0.796 . . . . 0.0 110.296 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -134.24 144.24 48.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -108.24 162.19 14.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -153.99 129.56 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.382 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.43 ' NH1' ' HB2' ' A' ' 11' ' ' ARG . 17.2 ttm105 -119.9 119.4 33.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.244 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.39 -53.69 54.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.249 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 147.76 -67.2 0.39 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.152 . . . . 0.0 111.002 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 84.42 -102.85 2.57 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -135.41 97.29 3.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 0.795 . . . . 0.0 110.295 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 8.5 ptt180 -150.43 139.62 21.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.304 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -88.21 -69.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 110.298 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.569 ' HG2' ' C2 ' ' B' ' 508' ' ' ' C' . 33.7 mtm180 -132.16 48.07 2.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.0 m 47.1 44.16 14.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 0.0 109.968 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 48.42 45.1 20.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.446 1.091 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.503 HD12 ' C5 ' ' B' ' 508' ' ' ' C' . 0.3 OUTLIER -50.63 99.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.339 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.48 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.9 OUTLIER -59.82 144.12 49.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.105 . . . . 0.0 109.217 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.36 -9.37 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -134.81 27.62 3.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.48 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.6 tt0 -114.66 127.0 55.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.387 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.3 t -55.17 131.99 46.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 108.232 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.02 31.99 3.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.613 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 13.4 t80 -128.73 -62.53 1.01 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.7 p -96.11 -14.0 23.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 81.41 23.04 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.625 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.8 tt0 -89.06 123.02 32.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.9 tttm -85.35 124.97 32.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.47 -41.84 1.35 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.467 1.105 . . . . 0.0 110.955 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.625 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.5 p-80 -118.83 155.98 30.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 0.755 . . . . 0.0 109.63 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.42 159.63 17.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 107.958 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.518 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.75 -37.1 75.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.436 ' NZ ' ' O2 ' ' B' ' 507' ' ' ' C' . 0.0 OUTLIER -64.35 -12.74 45.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.369 179.969 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . 0.445 ' OD1' ' NH1' ' A' ' 47' ' ' ARG . 2.9 t0 -126.94 25.59 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.342 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.547 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.0 t -68.02 127.49 93.31 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 108.386 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -16.42 20.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.396 1.735 . . . . 0.0 110.987 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . 0.448 ' NZ ' ' O ' ' A' ' 41' ' ' LYS . 0.5 OUTLIER -85.86 -10.45 55.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.573 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.2 OUTLIER -70.13 153.46 95.29 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 71.89 4.89 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.446 1.761 . . . . 0.0 110.926 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 7.2 mtt180 -164.97 93.83 0.64 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.16 . . . . 0.0 110.295 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -139.2 176.16 21.17 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.09 -35.76 2.81 Favored 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.958 -2.518 . . . . 0.0 110.994 0.122 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . 0.445 ' NH1' ' OD1' ' A' ' 38' ' ' ASP . 0.0 OUTLIER 45.26 91.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.341 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -111.1 157.93 14.66 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.533 1.146 . . . . 0.0 111.005 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 102.58 1.61 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.564 1.823 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -117.52 94.94 46.72 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 58.07 4.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.446 1.761 . . . . 0.0 110.955 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -161.34 153.01 19.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.163 . . . . 0.0 110.312 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.2 m 57.35 159.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.095 . . . . 0.0 110.428 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 27.2 p -149.06 95.1 2.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.995 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.6 tt 56.18 83.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.6 tp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 179.974 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.278 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.683 19.148 3 O4'-C4'-C3' 82.46 -16.457 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 004 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.48 " C5'" ' OP2' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 O4'-C4'-C3' 91.894 -9.718 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.613 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.978 1 O4'-C4'-C3' 90.913 -10.419 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.573 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 C1'-O4'-C4' 117.291 8.545 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.569 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.502 -2.107 3 O4'-C4'-C3' 92.167 -9.524 . 0.01 3d . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.518 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.935 -8.975 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 3 C1'-O4'-C4' 116.221 7.357 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.5 t -79.29 141.82 36.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 110.352 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.0 m -138.11 167.7 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 14.7 p -72.83 118.4 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.7 t -120.72 142.11 49.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.007 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -157.03 151.91 23.26 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.546 1.154 . . . . 0.0 110.923 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -173.04 139.47 0.83 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 0.798 . . . . 0.0 110.264 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 137.27 46.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 pp0? -167.41 117.52 0.84 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -59.21 129.59 42.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 1.085 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 -62.05 135.08 57.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.2 tm0? -66.47 96.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.261 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -137.32 -163.68 9.79 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.517 1.135 . . . . 0.0 111.034 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -92.68 85.6 1.17 Allowed Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.935 -0.866 . . . . 0.0 110.935 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -124.66 129.7 51.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 0.756 . . . . 0.0 110.238 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.4 ptt180 -132.43 56.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 110.318 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 55.5 167.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.296 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.522 ' HG2' ' C5 ' ' B' ' 508' ' ' ' C' . 3.0 mtt180 -135.31 53.79 1.96 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 66.05 -72.7 0.08 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 110.011 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.454 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -163.64 28.7 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 110.36 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.8 tm? -88.45 97.62 11.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 81.8 m-20 -71.46 164.33 26.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -69.3 -5.84 25.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 110.338 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.4 p30 -123.32 20.98 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -114.39 165.68 12.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.413 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 52.5 t -90.3 132.95 35.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 108.236 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.486 ' HB3' ' C6 ' ' B' ' 509' ' ' ' G' . . . -100.28 32.24 3.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 17.6 t80 -128.96 -63.26 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.986 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.5 p -92.46 -22.69 19.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 91.67 23.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.238 179.94 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.1 mm-40 -81.35 -175.93 5.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 19.0 pttp -139.69 125.93 20.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.352 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.1 -37.57 2.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.524 1.14 . . . . 0.0 110.957 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.572 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.3 p-80 -118.16 156.24 29.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 0.79 . . . . 0.0 109.631 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -93.83 162.16 14.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 108.029 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.413 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -59.77 -35.34 74.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.259 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.24 -7.71 39.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -129.42 16.96 5.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.572 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.17 132.16 92.34 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 108.305 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 0.68 8.63 Favored 'Trans proline' 0 C--N 1.359 1.094 0 O-C-N 124.541 1.811 . . . . 0.0 110.936 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 25.2 tttp -97.63 -19.54 18.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.496 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.2 OUTLIER -58.57 110.31 2.51 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.287 179.966 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 151.02 38.86 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.009 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 52.3 mtt180 63.6 95.29 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -171.76 177.75 44.39 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.547 1.154 . . . . 0.0 111.002 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 174.92 50.11 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.06 -2.475 . . . . 0.0 110.994 0.008 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 62.01 165.7 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.5 -152.66 8.0 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 178.69 6.89 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.49 1.784 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.25 149.71 0.1 OUTLIER Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.57 1.169 . . . . 0.0 110.306 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 159.3 41.76 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.55 1.816 . . . . 0.0 110.967 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pm0 -174.24 53.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.523 1.139 . . . . 0.0 110.301 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.8 t -60.39 144.79 50.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.436 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.7 p -113.08 139.1 48.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.517 1.136 . . . . 0.0 109.977 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.0 mt 65.78 131.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.237 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.6 tp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.952 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 0.472 " C3'" H5'' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.96 2 C5'-C4'-O4' 143.291 24.351 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.472 H5'' " C3'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.505 -1.848 3 C1'-O4'-C4' 116.648 7.831 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.955 1 O4'-C4'-C3' 90.547 -10.68 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.496 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.006 2 C1'-O4'-C4' 117.244 8.493 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.522 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.891 1 O4'-C4'-C3' 90.331 -10.835 . 0.098 3g . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.486 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.97 1 O4'-C4'-C3' 91.093 -10.291 . 0.062 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 O4'-C4'-C3' 92.399 -9.358 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 48.8 p -132.12 134.3 45.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.439 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 70.4 t -132.78 73.96 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -179.933 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.5 m -56.21 153.01 2.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.437 1.085 . . . . 0.0 109.195 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.1 m -41.05 111.79 0.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.955 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 178.27 92.5 0.08 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.94 165.7 20.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.423 0.719 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -135.36 159.23 42.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -51.72 -58.08 7.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.349 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -52.13 149.01 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.06 126.39 53.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.86 168.45 12.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.25 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -92.28 -142.5 11.18 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.526 1.141 . . . . 0.0 111.039 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.27 -94.42 0.14 Allowed Glycine 0 CA--C 1.529 0.95 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 56.79 99.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 0.739 . . . . 0.0 110.281 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.5 mtm180 -105.63 88.13 2.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 110.312 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.8 ttt180 -175.21 101.48 0.08 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 20' ' ' GLN . 25.6 mtm105 -112.76 59.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.446 ' OG ' ' N ' ' A' ' 20' ' ' GLN . 95.6 p 38.2 -97.16 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.117 . . . . 0.0 109.962 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 23.3 mt-30 -146.08 44.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.466 ' CD2' ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.55 99.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.414 1.071 . . . . 0.0 109.299 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -69.97 152.18 44.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.49 -8.15 17.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p30 -135.79 28.57 3.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.42 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 4.0 tt0 -118.72 130.58 55.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 49.3 t -59.96 131.62 51.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 108.341 179.943 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.466 ' HB2' ' CD2' ' A' ' 21' ' ' LEU . . . -100.81 30.6 3.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.2 t80 -127.06 -62.87 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 110.995 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.506 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.4 p -93.5 -19.06 21.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.305 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.454 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.37 26.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.506 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.6 mt-10 -100.08 123.98 44.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.4 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -81.87 137.34 35.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.36 -32.35 3.24 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.532 1.145 . . . . 0.0 111.058 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 24.6 p-80 -132.26 164.87 25.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 0.736 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m95 -98.97 158.49 15.61 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.421 ' O ' ' CD ' ' A' ' 42' ' ' LYS . . . -59.45 -34.62 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.5 -11.29 42.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.15 28.87 4.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.8 t -65.9 129.71 94.32 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 1.09 8.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.538 1.809 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -104.86 -17.02 14.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.52 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 13.4 mtpt -60.93 153.39 65.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.594 1.184 . . . . 0.0 109.339 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 58.27 4.85 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 0.0 111.05 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.0 mtm-85 55.3 81.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.411 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -100.31 178.7 29.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.908 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.9 -47.79 0.3 Allowed 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 121.024 -2.49 . . . . 0.0 111.052 -0.08 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 39.25 87.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 133.78 97.23 0.6 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.489 1.118 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -170.33 0.77 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.4 ttt85 -118.35 94.69 47.5 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.323 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -46.83 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.495 1.787 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -124.13 167.97 13.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 110.257 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.0 t -72.4 124.41 25.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 56.9 p -120.98 107.06 12.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.472 1.107 . . . . 0.0 109.985 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 68.25 127.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.221 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 0.558 " H2'" ' C6 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.015 2 C5'-C4'-O4' 153.209 31.435 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.592 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 90.687 -10.581 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 O4'-C4'-C3' 92.117 -9.559 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.52 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.964 2 C1'-O4'-C4' 117.047 8.274 . 0.193 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.024 1 O4'-C4'-C3' 90.587 -10.652 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.446 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.98 1 C1'-O4'-C4' 113.513 4.348 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 O4'-C4'-C3' 91.807 -9.781 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.0 p -137.96 138.23 38.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.142 . . . . 0.0 110.451 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 26.8 m -142.2 103.83 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 27.2 m -122.64 147.56 26.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 m -168.44 141.75 3.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -152.24 134.13 4.41 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.429 1.081 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 pm0 -109.48 167.74 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 0.798 . . . . 0.0 110.283 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -96.14 123.19 39.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -171.36 144.59 2.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -137.32 121.95 18.54 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.433 ' NH2' ' OP1' ' B' ' 506' ' ' ' U' . 2.4 mtt180 -73.68 -57.88 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 54.59 96.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.14 157.1 21.85 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 131.48 93.03 0.59 Allowed Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -154.21 141.66 19.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 0.722 . . . . 0.0 110.31 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -135.18 131.62 36.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.263 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.55 59.93 2.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 0.0 110.268 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.3 mtm105 51.09 51.58 16.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.28 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -43.97 102.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.447 1.092 . . . . 0.0 109.954 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 38.55 51.95 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.48 87.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.418 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.2 OUTLIER -54.74 149.64 10.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.243 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.7 mmm180 -67.49 -7.44 25.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.7 p30 -126.48 25.58 6.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.416 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 9.0 tt0 -115.56 119.88 37.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -57.88 134.03 55.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.353 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.57 31.66 3.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.5 t80 -128.73 -63.3 0.98 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.624 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -91.61 -32.63 15.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 108.302 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.624 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 98.48 28.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.233 179.943 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.471 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -109.54 129.01 55.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 110.309 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 122.67 -27.58 5.94 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.556 1.16 . . . . 0.0 111.081 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.574 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 28.8 p-80 -136.02 161.34 35.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 0.729 . . . . 0.0 109.575 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -95.92 158.29 15.51 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.29 -34.5 72.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.2 mptt -65.67 -11.84 48.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.357 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.62 27.54 4.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.574 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.0 t -65.65 132.3 94.92 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.453 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 0.92 8.33 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.564 1.823 . . . . 0.0 110.982 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.29 -20.01 17.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.117 . . . . 0.0 109.345 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.436 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 11.8 mtmt -73.49 114.06 28.26 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 104.23 1.87 Allowed 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.513 1.796 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.2 ptt85 -101.69 120.49 40.42 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.432 1.082 . . . . 0.0 110.253 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -145.25 176.18 24.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.451 1.094 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -40.51 1.19 Allowed 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.998 -2.501 . . . . 0.0 111.001 0.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -177.33 100.12 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 126.44 -145.13 15.56 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.512 1.133 . . . . 0.0 111.032 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 134.98 18.32 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 110.94 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.88 148.84 35.42 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.326 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 -51.57 0.12 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.485 1.782 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -174.19 163.03 3.8 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.433 1.083 . . . . 0.0 110.306 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 7.5 t -141.18 64.07 1.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -169.28 139.34 2.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.988 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -82.12 -63.01 1.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.107 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.825 31.03 2 O4'-C4'-C3' 78.993 -18.934 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 007 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.4 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 O4'-C4'-C3' 92.804 -9.068 . 0.075 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.505 -1.818 1 O4'-C4'-C3' 90.337 -10.831 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.436 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 117.267 8.519 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.537 ' C2 ' " O5'" ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.978 0 C3'-C2'-O2' 102.682 -3.661 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.418 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.502 -2.054 2 C1'-O4'-C4' 116.893 8.103 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.957 2 O4'-C4'-C3' 91.537 -9.974 . 0.241 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.4 m -152.58 100.15 2.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 0.0 110.378 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.9 p -145.94 125.34 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.8 p -174.02 114.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.273 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 61.8 p -141.28 123.42 15.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.943 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -78.6 -160.64 17.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -162.13 119.85 2.17 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.447 0.734 . . . . 0.0 110.364 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.3 155.84 35.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.43 95.5 3.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -140.71 149.97 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.02 164.51 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.342 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -136.5 110.02 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.252 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -157.87 109.38 0.4 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.451 1.094 . . . . 0.0 110.999 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 69.77 169.7 7.33 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -177.53 138.97 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -137.35 145.89 43.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 110.317 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 26.7 mtt-85 -54.05 132.08 41.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 110.297 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -122.29 55.43 1.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.01 -151.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.3 mp0 -90.11 37.31 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.261 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.493 HD21 ' C2 ' ' B' ' 509' ' ' ' G' . 0.1 OUTLIER -60.73 83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 20' ' ' GLN . 0.4 OUTLIER -62.22 162.66 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.97 -7.92 19.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -130.57 29.17 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.358 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.411 ' O ' ' CD2' ' A' ' 21' ' ' LEU . 0.4 OUTLIER -118.0 126.25 51.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.415 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 53.3 t -57.39 131.73 50.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 108.276 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.559 ' HB2' ' C6 ' ' B' ' 509' ' ' ' G' . . . -100.08 32.33 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.912 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.617 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 19.2 t80 -128.52 -63.08 1.0 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.564 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -94.92 -25.3 16.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.67 25.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.324 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.9 mm-40 -93.62 123.85 37.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -82.47 124.52 30.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.38 -47.97 0.88 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.489 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.7 p-80 -113.51 163.86 14.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 0.785 . . . . 0.0 109.558 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -98.12 160.21 14.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 107.967 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.415 ' HA ' ' SG ' ' A' ' 26' ' ' CYS . . . -58.97 -37.69 77.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.38 -10.41 43.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.346 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.98 27.02 5.19 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.262 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.489 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.9 t -72.48 131.78 84.36 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 108.276 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 1.05 8.2 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.548 1.815 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 tttp -92.16 -20.71 20.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.489 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 2.3 mtmt -61.27 111.25 3.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 173.56 14.3 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.558 1.82 . . . . 0.0 110.955 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -50.71 124.16 10.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.255 -179.91 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 157.71 -178.85 33.83 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 169.88 73.34 Favored 'Cis proline' 0 C--N 1.36 1.184 0 C-N-CA 121.017 -2.493 . . . . 0.0 111.026 0.019 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -133.95 85.6 2.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 110.248 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 170.59 97.32 0.11 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.499 1.124 . . . . 0.0 111.042 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 58.44 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.545 1.813 . . . . 0.0 111.057 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.92 131.32 0.03 OUTLIER Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.302 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -43.77 0.37 Allowed 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.544 1.812 . . . . 0.0 110.988 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 47.84 93.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.426 1.079 . . . . 0.0 110.212 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 28.4 m -60.26 105.03 0.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.433 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.05 87.96 1.39 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 109.985 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -105.48 92.47 4.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 0.411 ' N4 ' ' H42' ' B' ' 507' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 91.596 -9.931 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.567 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.935 2 C1'-O4'-C4' 116.933 8.148 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.617 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 O4'-C4'-C3' 90.962 -10.384 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.489 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.82 2 C1'-O4'-C4' 117.252 8.502 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.865 1 O4'-C4'-C3' 90.494 -10.718 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.559 ' C6 ' ' HB2' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -2.017 2 O4'-C4'-C3' 91.436 -10.046 . 0.063 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.983 2 C1'-O4'-C4' 116.181 7.312 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' THR . . . . . 0.42 ' O ' ' CG2' ' A' ' 3' ' ' VAL . 7.0 t -174.2 122.51 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.434 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.42 ' CG2' ' O ' ' A' ' 2' ' ' THR . 53.0 t -155.13 150.79 11.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.412 ' N ' HG13 ' A' ' 3' ' ' VAL . 7.7 p -164.57 158.8 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.206 179.94 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.9 t -161.45 154.97 21.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.062 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -170.66 123.78 1.08 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.583 1.177 . . . . 0.0 110.972 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.6 pt20 -65.73 151.18 47.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 0.78 . . . . 0.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.8 mmtt -136.37 135.51 38.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -157.62 166.91 31.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.303 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 49.9 m-20 -136.41 -58.32 0.74 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 55.72 104.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.302 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.5 tt0 -111.61 -60.57 1.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.282 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.87 172.62 27.79 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.996 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -118.83 52.68 0.7 Allowed Glycine 0 CA--C 1.53 0.969 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -175.77 139.16 0.39 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 0.765 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -169.55 85.27 0.14 Allowed 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.506 1.128 . . . . 0.0 110.341 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.411 ' O ' ' C ' ' A' ' 18' ' ' ARG . 16.7 ttt180 -162.84 62.47 0.2 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.569 1.168 . . . . 0.0 110.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.448 ' O ' ' N ' ' A' ' 20' ' ' GLN . 1.8 ptt85 38.41 37.85 0.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 19.7 t 43.54 -95.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.972 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ARG . 1.3 tp60 -145.31 52.74 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.4 110.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.447 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -81.7 142.44 32.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.289 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -9.41 17.93 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.43 1.081 . . . . 0.0 110.345 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -126.06 31.66 5.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.88 175.85 5.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.403 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.1 t -109.81 131.77 54.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 108.293 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.46 29.38 4.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.487 ' O ' ' N1 ' ' B' ' 506' ' ' ' U' . 33.2 t80 -126.48 -65.33 0.98 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.113 . . . . 0.0 110.977 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.581 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.86 -12.82 32.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.488 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 79.55 23.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.581 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.5 mm-40 -81.53 -175.38 5.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 22.8 tttt -141.18 124.1 16.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.83 -44.63 1.19 Allowed Glycine 0 CA--C 1.532 1.11 0 O-C-N 124.489 1.118 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.58 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.4 p-80 -110.9 164.71 12.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 0.794 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m95 -98.44 159.21 15.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 107.978 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.459 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.23 -36.07 74.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -66.89 -10.37 47.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -129.13 21.79 5.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.58 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.2 t -62.37 131.14 93.71 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.442 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.96 0.53 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.584 1.834 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -95.25 -20.87 18.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.472 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 6.4 mtmt -69.71 113.48 17.55 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.01 7.82 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.71 122.7 20.32 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.48 1.112 . . . . 0.0 110.341 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.38 177.23 48.23 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.549 1.155 . . . . 0.0 110.999 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 -48.5 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 121.04 -2.483 . . . . 0.0 110.968 -0.12 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 48' ' ' GLY . 0.0 OUTLIER -142.29 145.79 34.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 47' ' ' ARG . . . -37.56 98.44 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.566 1.167 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 124.87 8.94 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.465 1.771 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -146.93 134.18 10.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 158.16 42.28 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 110.996 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 72.0 mt-30 41.31 70.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.8 m -143.19 81.2 1.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.425 179.923 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.2 m -157.16 145.14 19.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 109.995 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -143.38 -62.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 109.432 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 6.5 tt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.259 179.977 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.164 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.846 32.736 3 C5'-C4'-O4' 137.266 20.047 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 4 3 . 1 . 009 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.536 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.926 3 O4'-C4'-C3' 94.094 -8.147 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.536 ' C5 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.002 1 O4'-C4'-C3' 90.02 -11.057 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.472 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 C1'-O4'-C4' 117.057 8.285 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.954 3 O4'-C4'-C3' 92.525 -9.268 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.459 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 3 O4'-C4'-C3' 93.954 -8.247 . 0.21 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.095 -10.289 . 0.148 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 13.5 t -145.79 121.17 10.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.8 p -116.36 163.44 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -137.57 158.85 34.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.161 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -174.03 134.31 0.45 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.45 -76.21 0.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -176.49 139.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 0.729 . . . . 0.0 110.315 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -167.86 113.11 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -178.33 159.96 1.27 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 110.348 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 59.83 154.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 179.31 102.15 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.113 . . . . 0.0 110.257 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -134.17 147.89 50.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -156.61 64.06 0.32 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 0.0 111.053 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 123.24 122.91 2.78 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -86.37 127.64 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 0.77 . . . . 0.0 110.337 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 12.1 mtt-85 -54.64 164.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 96.36 6.72 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.43 ' O ' ' C ' ' A' ' 19' ' ' SER . 22.1 mtm180 49.65 40.05 18.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -36.69 -70.09 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.386 1.054 . . . . 0.0 109.963 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' O ' ' NE2' ' A' ' 25' ' ' GLN . 10.8 tt0 -107.55 49.6 0.8 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.47 1.106 . . . . 0.0 110.29 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.4 tm? -136.36 99.98 4.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 8.6 m-20 -86.4 171.98 10.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.399 1.062 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -69.33 -3.24 13.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -131.63 23.94 4.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.451 ' NE2' ' O ' ' A' ' 20' ' ' GLN . 2.9 tt0 -117.87 143.28 46.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -71.11 129.1 38.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 108.313 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.472 ' HB3' ' C6 ' ' B' ' 509' ' ' ' G' . . . -97.27 33.22 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.616 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 19.2 t80 -129.89 -63.49 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 110.913 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.507 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.0 p -93.7 -19.49 21.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.07 . . . . 0.0 108.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 85.75 25.56 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 52.1 mt-10 -98.4 129.29 45.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.63 139.57 31.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.3 -39.56 1.98 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.083 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.585 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.9 p-80 -124.11 163.46 21.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 0.74 . . . . 0.0 109.643 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -98.64 161.65 13.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 108.001 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.42 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.8 -36.21 74.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.384 1.052 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -13.45 57.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.44 1.087 . . . . 0.0 109.318 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -129.36 29.28 5.13 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.585 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.6 t -67.97 125.43 91.41 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.437 1.085 . . . . 0.0 108.29 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.525 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 0.24 9.15 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.49 1.784 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.78 -15.67 14.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.632 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 31.5 mttt -54.69 152.27 13.17 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.2 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -47.47 0.2 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.457 1.767 . . . . 0.0 111.006 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 3.8 ptp180 -137.52 148.18 45.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 150.41 176.05 23.04 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.515 1.134 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -48.61 0.26 Allowed 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.079 -2.467 . . . . 0.0 111.021 -0.155 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . 0.412 ' NH1' ' HG3' ' A' ' 51' ' ' PRO . 0.0 OUTLIER -121.05 113.28 19.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -48.56 155.85 1.39 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 111.9 3.43 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.445 1.761 . . . . 0.0 111.045 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 49.12 93.34 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.415 1.072 . . . . 0.0 110.265 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.412 ' HG3' ' NH1' ' A' ' 47' ' ' ARG . 18.3 Cg_endo -75.03 -51.66 0.12 Allowed 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.461 1.769 . . . . 0.0 110.994 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 58.38 72.37 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.306 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.8 p -128.49 -56.33 1.23 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.42 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 59.62 153.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.553 1.158 . . . . 0.0 110.044 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.93 131.0 57.03 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.199 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.893 36.702 2 C1'-O4'-C4' 91.48 -20.133 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 010 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.512 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.505 -1.837 2 O4'-C4'-C3' 93.923 -8.269 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.616 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.933 1 O4'-C4'-C3' 90.497 -10.717 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.632 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 C1'-O4'-C4' 117.248 8.497 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.004 2 O4'-C4'-C3' 91.409 -10.065 . 0.305 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.472 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 O4'-C4'-C3' 92.301 -9.428 . 0.128 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.957 2 O4'-C4'-C3' 91.359 -10.101 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 7.4 m -131.49 112.92 13.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 110.426 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.0 p -60.39 133.59 25.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.7 m -121.21 66.07 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.323 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -141.05 154.95 46.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.978 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 166.81 171.85 33.39 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 0.0 111.002 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.6 pt20 -169.02 170.39 8.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.604 0.826 . . . . 0.0 110.266 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.37 138.33 36.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -142.63 122.85 13.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -116.74 159.28 22.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -127.9 165.93 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -103.42 166.88 10.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.143 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -114.46 -117.94 3.28 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.506 1.129 . . . . 0.0 110.921 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 62.84 141.02 0.01 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -162.33 119.24 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 0.762 . . . . 0.0 110.213 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -127.78 142.42 51.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 110.253 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . 0.468 ' O ' ' CB ' ' A' ' 18' ' ' ARG . 2.9 ppt_? -53.02 -37.94 61.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.474 ' HG2' ' CD1' ' A' ' 21' ' ' LEU . 15.2 mtm180 159.98 79.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.261 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -38.07 96.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.059 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' ARG . 17.0 pt20 36.58 57.43 1.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.474 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -102.94 83.53 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.478 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 3.3 t0 -59.17 159.96 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.433 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 3.6 tpt180 -66.81 -7.53 22.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.365 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -133.19 25.87 4.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.478 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.5 OUTLIER -112.13 124.5 52.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.925 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.3 t -55.84 131.13 46.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.427 1.08 . . . . 0.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.58 32.48 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.579 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.3 t80 -128.86 -62.96 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -94.2 -22.15 18.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 108.375 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.08 24.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.597 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -93.72 127.86 39.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 0.0 110.305 179.951 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.463 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 6.5 tttt -89.09 124.33 34.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.41 -37.95 1.69 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.597 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.0 p-80 -122.83 155.86 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 0.745 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.28 159.39 17.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 107.957 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.514 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.73 -33.11 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -10.21 47.73 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.561 1.163 . . . . 0.0 109.366 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.7 24.2 5.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.409 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.2 t -69.49 132.44 89.44 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 108.329 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.403 ' HD2' ' SG ' ' A' ' 39' ' ' CYS . 18.6 Cg_endo -74.97 0.79 8.47 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.489 1.784 . . . . 0.0 111.057 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -100.3 -18.63 16.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.347 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.574 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 13.0 mtpt -66.75 112.87 10.71 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 178.44 7.27 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.401 1.737 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.55 79.39 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.337 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -100.8 177.95 28.23 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 133.02 29.54 Favored 'Cis proline' 0 C--N 1.361 1.213 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.043 0.015 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -120.97 133.96 55.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.275 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 161.16 96.7 0.11 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.46 1.1 . . . . 0.0 110.984 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 127.68 10.91 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.521 1.8 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.21 149.46 42.07 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 176.93 9.24 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.481 1.779 . . . . 0.0 110.978 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.1 tp60 -117.79 100.99 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.3 m -139.22 98.56 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.42 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 76.6 p -125.29 119.06 27.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 110.046 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.72 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.113 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.225 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.846 32.738 2 C5'-C4'-O4' 144.229 25.021 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 4 3 . 1 . 011 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.56 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.881 3 O4'-C4'-C3' 93.73 -8.407 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.579 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.054 1 O4'-C4'-C3' 90.915 -10.418 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.574 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.902 2 C1'-O4'-C4' 117.192 8.435 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.45 ' N3 ' ' OP1' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.925 0 C3'-C2'-O2' 102.736 -3.643 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.514 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 O4'-C4'-C3' 92.209 -9.493 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . 0.444 ' C2 ' " O5'" ' B' ' 510' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.97 0 C3'-C2'-O2' 102.702 -3.654 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 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 -0.348 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.8 t -166.05 144.76 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.401 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.9 p -143.3 139.33 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.269 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.8 p -132.06 146.72 32.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.322 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 26.0 t -129.32 146.06 51.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.975 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.24 158.83 22.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.492 1.12 . . . . 0.0 111.069 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -178.85 124.94 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.779 . . . . 0.0 110.368 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -157.97 146.28 18.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.63 106.73 3.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -98.65 143.46 29.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mtt85 -107.9 103.09 12.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -50.26 147.76 4.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 138.03 -100.08 0.29 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 0.0 111.06 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -93.12 -67.36 1.08 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 46.93 72.68 0.22 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 0.776 . . . . 0.0 110.306 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.61 168.62 13.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.336 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -112.03 105.29 13.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.088 . . . . 0.0 110.311 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.417 ' O ' ' C ' ' A' ' 19' ' ' SER . 91.3 mtt180 -132.01 53.1 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.417 ' C ' ' O ' ' A' ' 18' ' ' ARG . 1.1 t 38.15 -147.8 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.02 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -95.21 39.98 1.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.277 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.524 HD21 ' C2 ' ' B' ' 509' ' ' ' G' . 0.2 OUTLIER -63.33 87.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.605 1.19 . . . . 0.0 109.313 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 16.0 m-20 -67.52 160.48 27.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.407 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 3.4 tpt180 -67.48 -5.75 16.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 70.0 m-20 -133.16 26.34 4.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.462 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -104.45 -177.25 3.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.414 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.4 t -122.76 127.96 49.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.53 32.61 1.76 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.473 1.108 . . . . 0.0 109.355 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.538 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 16.2 t80 -129.25 -63.68 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.081 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.519 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -98.22 -7.67 28.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.095 . . . . 0.0 108.313 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.473 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 73.2 23.93 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.371 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.519 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 28.7 tt0 -86.57 166.29 15.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -124.73 130.21 51.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.52 -23.93 5.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.499 1.125 . . . . 0.0 111.019 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.57 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 32.1 p-80 -134.81 166.36 23.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 0.787 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -100.95 159.2 15.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 107.993 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HB3' ' O6 ' ' B' ' 509' ' ' ' G' . . . -57.45 -40.07 77.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.26 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -14.83 37.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -126.32 27.79 6.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.395 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.57 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.7 t -68.82 132.51 90.64 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.518 1.136 . . . . 0.0 108.296 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.04 1.47 7.72 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.505 1.792 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.26 -19.05 15.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.467 ' HG2' ' CZ ' ' A' ' 28' ' ' TYR . 0.7 OUTLIER -67.13 152.96 95.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 102.51 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.492 1.785 . . . . 0.0 110.993 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.7 mmt85 -104.0 76.84 1.39 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.31 176.75 14.52 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 156.29 99.92 Favored 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 121.052 -2.478 . . . . 0.0 110.991 -0.075 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 72.09 97.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -38.81 99.3 0.01 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.552 1.157 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.47 4.29 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.488 1.783 . . . . 0.0 111.0 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . 0.455 ' CG ' ' HD2' ' A' ' 51' ' ' PRO . 12.0 ttp180 -46.75 139.98 6.23 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 110.213 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . 0.455 ' HD2' ' CG ' ' A' ' 50' ' ' ARG . 18.5 Cg_endo -74.98 154.76 42.8 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.452 1.764 . . . . 0.0 111.087 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -101.75 170.53 8.1 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.1 t -84.9 135.1 34.21 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 110.361 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.7 m -95.54 101.34 13.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.983 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -103.64 -63.49 1.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.288 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.182 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.828 31.259 2 C5'-C4'-O4' 144.517 25.227 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 012 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.567 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.884 3 O4'-C4'-C3' 93.873 -8.305 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.567 ' C5 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.964 1 O4'-C4'-C3' 89.988 -11.08 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.433 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 C1'-O4'-C4' 117.198 8.442 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.449 ' N3 ' ' OP1' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.505 -1.848 0 C3'-C2'-O2' 102.707 -3.653 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.524 ' C2 ' HD21 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 116.888 8.098 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 O4'-C4'-C3' 92.016 -9.632 . 0.743 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 63.3 p -124.53 72.71 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.354 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.9 p -172.36 136.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 74.4 t -134.36 101.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.7 p -122.82 150.51 42.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -153.43 71.69 0.28 Allowed Glycine 0 CA--C 1.531 1.093 0 O-C-N 124.56 1.163 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -152.51 104.28 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.315 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -116.78 73.54 0.87 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -146.69 104.22 3.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -161.72 157.41 24.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.02 98.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -176.17 150.19 0.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 110.295 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 166.19 130.31 1.14 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.579 1.174 . . . . 0.0 110.929 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.87 56.06 0.37 Allowed Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . 0.422 ' OE1' ' N3 ' ' B' ' 508' ' ' ' C' . 1.2 mt-10 -167.14 171.54 10.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.518 0.775 . . . . 0.0 110.399 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -74.15 -55.47 6.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.122 . . . . 0.0 110.273 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.68 85.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.1 OUTLIER 42.2 69.96 0.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 110.274 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.29 96.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.007 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 13.9 mt-30 38.8 51.97 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.3 tm? -106.98 87.19 2.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 109.359 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.3 OUTLIER -49.83 149.03 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.398 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.5 mmm180 -67.9 -6.31 21.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.7 t0 -131.23 24.78 4.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.233 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.422 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 46.0 tt0 -118.72 137.2 53.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.396 1.06 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.418 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 49.7 t -59.53 131.06 49.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 108.298 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.476 ' HB3' ' C6 ' ' B' ' 509' ' ' ' G' . . . -101.06 30.92 3.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.36 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 22.2 t80 -126.45 -62.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -93.7 -25.44 17.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.492 1.12 . . . . 0.0 108.31 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 92.18 26.98 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.85 110.85 22.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.354 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.422 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 11.6 pttt -70.12 123.8 22.5 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.595 1.184 . . . . 0.0 109.314 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.62 -56.47 0.61 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.432 1.082 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.516 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.1 p-80 -105.48 155.75 18.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.493 0.761 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -88.96 160.56 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 107.984 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.492 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -60.57 -32.82 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.58 -8.67 43.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -130.15 20.16 5.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.516 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -62.23 125.02 84.63 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.272 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 0.41 8.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.528 1.804 . . . . 0.0 111.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -110.09 14.57 22.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.184 -179.899 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.6 OUTLIER -105.02 105.19 50.56 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -175.08 2.18 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.521 1.8 . . . . 0.0 111.068 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 59.19 153.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 163.64 176.36 35.49 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.25 39.83 Favored 'Cis proline' 0 C--N 1.36 1.183 0 C-N-CA 121.007 -2.497 . . . . 0.0 111.055 -0.048 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.1 mpp_? -51.53 147.26 6.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 110.306 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 163.38 96.76 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 125.68 9.49 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.448 1.762 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.2 mtm-85 -83.94 133.71 45.37 Favored Pre-proline 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 71.31 5.0 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.482 1.78 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.83 113.35 12.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.247 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.6 m -48.39 125.6 9.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.423 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.75 145.08 28.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.991 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 10.3 mt -62.01 169.08 2.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.24 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 pp . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.957 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 0.426 " H2'" ' C6 ' ' B' ' 505' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.508 4.589 1 C5'-C4'-O4' 143.882 24.773 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 4 3 . 1 . 013 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.567 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.974 3 O4'-C4'-C3' 93.718 -8.416 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.967 1 O4'-C4'-C3' 90.792 -10.506 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.499 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.011 2 C1'-O4'-C4' 117.261 8.512 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.475 " O5'" ' C2 ' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.025 0 C3'-C2'-O2' 102.686 -3.66 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.492 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 C1'-O4'-C4' 117.211 8.456 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.567 -9.952 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 35.7 p -126.0 67.93 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.372 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . 0.402 HG13 ' N ' ' A' ' 4' ' ' VAL . 78.3 t 63.9 148.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.402 ' N ' HG13 ' A' ' 3' ' ' VAL . 73.1 t 63.81 105.5 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -170.16 88.9 0.15 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.03 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -132.43 87.19 0.28 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -135.31 135.28 40.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 0.733 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.17 141.47 28.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.545 1.153 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -141.47 100.44 3.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 110.298 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -175.66 115.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -135.56 160.55 38.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.303 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -147.62 142.47 26.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 0.0 110.328 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 171.83 75.7 0.04 OUTLIER Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.576 1.173 . . . . 0.0 110.959 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 173.87 -137.08 3.86 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.047 -0.821 . . . . 0.0 111.047 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -141.21 115.12 9.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.763 . . . . 0.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.99 94.44 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.598 1.186 . . . . 0.0 110.299 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.02 118.98 32.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.104 . . . . 0.0 110.341 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.402 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 45.4 mtm-85 -79.44 55.14 1.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 43.8 56.07 4.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.57 1.169 . . . . 0.0 110.04 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 38.84 45.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.279 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.427 HD11 ' N3 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -85.41 86.68 7.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.8 OUTLIER -41.51 145.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.951 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.09 -6.85 19.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.412 1.07 . . . . 0.0 110.314 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -131.24 27.3 4.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.228 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.412 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 33.4 tt0 -118.17 130.66 56.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.269 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.408 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 49.4 t -57.21 131.46 50.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.16 30.76 3.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.2 t80 -126.07 -62.03 1.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.063 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -94.55 -23.76 17.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 108.34 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.47 25.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.238 179.908 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.521 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.47 125.25 39.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.33 127.45 33.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.55 -52.57 0.77 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.575 1.172 . . . . 0.0 110.954 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.463 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.5 p-80 -108.65 156.03 20.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 0.788 . . . . 0.0 109.592 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -90.15 161.27 15.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.05 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.462 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -60.05 -33.22 71.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.358 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -67.25 -10.1 47.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.25 25.38 5.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.463 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -68.42 126.45 92.72 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 108.28 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 0.39 8.98 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.449 1.762 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.98 -18.84 17.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.507 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 4.9 mmtt -42.9 153.51 0.33 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 108.71 2.78 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.388 1.731 . . . . 0.0 110.985 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -120.62 86.4 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.259 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 66.59 175.94 7.1 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 146.26 86.19 Favored 'Cis proline' 0 C--N 1.36 1.145 0 C-N-CA 121.014 -2.494 . . . . 0.0 111.028 -0.036 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.7 107.54 2.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.53 158.05 24.32 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.467 1.105 . . . . 0.0 111.013 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 143.05 28.69 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.484 1.781 . . . . 0.0 110.956 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 9.3 ptt-85 -48.66 148.51 3.57 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.538 1.148 . . . . 0.0 110.228 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 78.98 2.77 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.492 1.785 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -146.26 82.94 1.61 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 69.2 p -119.65 173.55 6.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.2 t 59.14 105.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.1 mp -109.74 -63.98 1.31 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.7 mp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 -179.979 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.223 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.767 26.188 3 O4'-C4'-C3' 79.547 -18.538 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 014 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.409 ' C6 ' ' C6 ' ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.926 3 O4'-C4'-C3' 93.803 -8.355 . 0.029 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.604 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 O4'-C4'-C3' 90.248 -10.895 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.507 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.351 8.613 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.48 " H3'" " C5'" ' B' ' 509' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.504 -1.953 2 O4'-C4'-C3' 91.28 -10.157 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.48 " C5'" " H3'" ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.898 2 C1'-O4'-C4' 117.25 8.5 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 O4'-C4'-C3' 92.495 -9.29 . 0.01 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.7 m -154.73 146.17 23.06 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.4 1.063 . . . . 0.0 110.356 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 66.6 t -96.11 146.36 7.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.5 m -130.41 147.34 33.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.318 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 73.6 m -141.81 161.74 37.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.943 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -89.35 -153.3 27.53 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.0 pt20 -174.72 122.43 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 0.795 . . . . 0.0 110.315 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.2 tttt -62.53 142.09 58.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -114.56 161.23 18.32 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.2 p-10 -158.38 159.14 35.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.45 108.74 7.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.323 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -150.05 97.3 2.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.24 127.75 8.37 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.19 115.66 2.12 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -90.64 76.15 6.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 110.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.18 123.37 40.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.351 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 ptt180 -130.06 51.54 2.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 89.8 mtm-85 -100.82 60.29 0.95 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.524 1.14 . . . . 0.0 110.341 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.7 m 38.71 -150.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.045 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -91.66 31.28 1.21 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -60.66 94.79 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.313 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.463 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 1.8 t70 -62.02 148.27 44.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.11 -9.41 30.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -127.99 27.24 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -110.16 -177.14 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 1.155 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.6 t -116.97 139.41 50.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.446 ' O ' " C4'" ' B' ' 507' ' ' ' C' . . . -106.25 31.33 5.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.607 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 23.6 t80 -128.87 -62.68 1.0 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.974 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.554 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 30.0 p -96.43 -22.33 17.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 108.292 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.77 23.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.554 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.9 mm-40 -78.25 -179.1 6.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.314 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.0 ttpt -137.92 118.47 13.91 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.98 -44.75 1.16 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.601 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.8 p-80 -107.26 157.08 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.54 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -92.6 168.87 10.94 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.446 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -56.23 -47.49 78.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.1 mmtt -66.0 -10.35 38.83 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.432 1.083 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -116.84 14.2 15.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.601 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.8 t -68.81 120.2 74.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 0.0 108.276 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -0.04 9.49 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.44 1.758 . . . . 0.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.94 -15.16 30.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.59 1.181 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.5 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.3 OUTLIER -105.49 153.58 39.69 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 44' ' ' ARG . 18.2 Cg_endo -75.04 167.63 26.58 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.504 1.792 . . . . 0.0 111.012 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER -38.78 143.69 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -164.89 -178.51 38.27 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.118 . . . . 0.0 111.035 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -179.81 27.93 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.997 -2.501 . . . . 0.0 111.058 -0.097 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 42.77 89.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.347 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -116.64 107.52 1.63 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.517 1.135 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 174.06 13.44 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.493 1.786 . . . . 0.0 110.947 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 88.3 mtt-85 -113.79 149.23 41.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 171.5 18.2 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.461 1.769 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -89.28 59.48 4.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 20.6 m -124.33 63.76 1.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 55' ' ' LEU . 30.7 t -90.91 -48.63 6.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 54' ' ' SER . 0.6 OUTLIER 37.85 62.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 0.5 ' C4 ' ' C4 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.895 3 C5'-C4'-O4' 140.407 22.291 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.589 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.958 2 C1'-O4'-C4' 117.216 8.462 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.607 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.898 1 O4'-C4'-C3' 90.665 -10.596 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.5 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 O4'-C4'-C3' 94.043 -8.184 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.914 2 O4'-C4'-C3' 92.756 -9.103 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.463 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.505 -1.862 1 C1'-O4'-C4' 114.798 5.776 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.017 2 O4'-C4'-C3' 91.688 -9.866 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 70.7 p -142.71 86.72 1.95 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.464 1.102 . . . . 0.0 110.421 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 15.0 p -146.95 60.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.251 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 p -79.47 128.85 38.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.347 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.5 p -176.44 149.37 0.81 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -113.18 135.8 12.92 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.538 1.149 . . . . 0.0 110.935 -179.908 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mp0 -149.39 151.28 33.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.458 0.74 . . . . 0.0 110.268 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -148.98 167.37 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.3 tp60 -154.63 143.09 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.344 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -147.38 113.19 5.74 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.411 1.07 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.88 80.43 1.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -135.52 112.11 9.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -118.15 174.71 15.4 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -43.98 -91.3 0.01 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -169.52 148.26 3.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 0.781 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 6.2 ttt-85 61.26 102.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 110.256 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.34 159.22 15.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 1.076 . . . . 0.0 110.306 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.489 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 13.8 mtm180 -86.81 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' GLN . 23.3 p 44.65 59.09 3.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.996 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 0.1 OUTLIER 38.56 42.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.537 HD11 ' C2 ' ' B' ' 509' ' ' ' G' . 0.3 OUTLIER -94.95 101.15 12.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.486 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 1.3 m-20 -81.88 167.31 19.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -69.78 -3.76 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -130.61 20.95 5.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 14.2 tt0 -115.26 150.58 35.97 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.576 1.173 . . . . 0.0 110.275 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.405 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 53.2 t -78.42 130.59 36.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.26 32.01 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.586 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.4 t80 -127.43 -62.67 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.604 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.1 p -93.05 -29.24 15.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.153 . . . . 0.0 108.265 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.604 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.53 26.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.479 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 12.1 mt-10 -102.77 132.45 48.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -87.57 140.66 29.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 125.61 -39.24 2.09 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.59 1.181 . . . . 0.0 111.051 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.529 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.9 p-80 -123.91 159.86 28.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.75 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.54 161.57 14.0 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.503 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.88 -34.15 72.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -67.26 -9.52 41.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -130.95 24.12 4.96 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.529 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -66.34 132.02 94.33 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.17 . . . . 0.0 108.394 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 0.7 8.56 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.465 1.771 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -96.11 -20.53 18.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.461 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.6 OUTLIER -67.22 112.83 11.04 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 69.23 5.52 Favored 'Trans proline' 0 C--N 1.359 1.081 0 O-C-N 124.542 1.812 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.84 132.71 41.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.518 1.136 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 149.48 -178.88 26.71 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -53.75 0.15 OUTLIER 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 120.991 -2.504 . . . . 0.0 110.992 0.125 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.97 145.76 34.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.551 1.157 . . . . 0.0 110.34 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.38 -145.64 4.72 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 58.46 4.89 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.518 1.799 . . . . 0.0 110.975 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -154.08 147.52 18.36 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 156.19 42.86 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.522 1.801 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -101.62 68.05 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.445 1.09 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.4 t -49.54 144.85 5.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 110.41 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.31 163.04 36.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.181 . . . . 0.0 110.008 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.86 179.89 7.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 O4'-C4'-C3' 89.817 -11.202 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 O4'-C4'-C3' 93.151 -8.821 . 0.177 1a . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.586 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.084 1 O4'-C4'-C3' 90.574 -10.661 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.461 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.934 2 C1'-O4'-C4' 117.206 8.452 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.536 ' C2 ' ' OP1' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.982 1 C1'-O4'-C4' 113.429 4.254 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.537 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.937 1 O4'-C4'-C3' 90.518 -10.702 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.941 3 O4'-C4'-C3' 91.598 -9.93 . 0.059 &a . 0.0 . . . . . . . . . . 1 1 . 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 -0.302 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.7 t -169.41 141.4 2.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.465 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 28.3 m -132.63 152.46 36.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 34.5 m -148.62 120.07 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.45 137.62 2.87 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.559 1.162 . . . . 0.0 110.006 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -174.25 -175.51 41.91 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.041 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -107.98 162.18 14.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 0.782 . . . . 0.0 110.346 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 6.5 mtmt -149.6 100.29 2.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.8 tp60 -107.77 125.43 51.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -117.59 128.01 54.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.112 . . . . 0.0 109.41 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.3 106.73 17.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -44.7 132.92 6.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.493 1.121 . . . . 0.0 110.341 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.83 -169.82 31.5 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.31 -105.26 0.19 Allowed Glycine 0 CA--C 1.531 1.062 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.56 151.07 42.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 0.776 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 ttp85 -106.38 -57.93 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 7.6 mtp180 -159.73 89.08 0.87 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.259 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -127.03 62.75 1.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -42.29 98.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.007 179.939 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.403 ' C ' ' O ' ' A' ' 19' ' ' SER . 3.6 tt0 38.88 53.35 2.0 Allowed 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -108.28 85.01 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.317 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 6.5 m-20 -56.35 158.16 4.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.9 mmm180 -68.99 -5.8 23.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -128.69 21.54 5.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.411 1.069 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.402 ' OE1' ' O ' ' A' ' 20' ' ' GLN . 40.0 tt0 -113.23 129.13 56.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.406 ' SG ' ' HA ' ' A' ' 36' ' ' ALA . 52.5 t -57.57 130.23 45.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.574 ' HB1' ' C6 ' ' B' ' 509' ' ' ' G' . . . -98.71 31.93 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.331 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.609 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 21.6 t80 -127.4 -62.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.648 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.8 p -92.79 -33.71 14.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.648 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.1 ttmt 100.04 29.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.189 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.536 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER -105.59 123.91 48.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.402 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -79.78 136.94 36.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.29 -42.97 1.34 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.563 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.5 p-80 -120.34 156.15 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.55 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -91.19 161.37 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 107.987 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.454 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.67 -33.97 72.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.437 ' O ' ' NH2' ' A' ' 47' ' ' ARG . 7.0 mttp -65.98 -12.15 52.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.312 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -129.71 27.11 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.362 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.563 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.0 t -66.89 125.4 90.75 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.467 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.09 0.64 8.7 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.463 1.77 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.74 -18.13 16.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.638 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 9.4 mttt -60.6 153.4 61.98 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.6 5.73 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.497 1.788 . . . . 0.0 110.945 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.57 123.92 7.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 110.29 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 51.77 179.27 0.05 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.442 1.089 . . . . 0.0 110.94 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 0.13 16.59 Favored 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 121.051 -2.479 . . . . 0.0 110.983 -0.069 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . 0.437 ' NH2' ' O ' ' A' ' 37' ' ' LYS . 2.7 tpt180 73.81 85.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.175 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 153.35 98.07 0.16 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.533 1.145 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -75.02 69.79 5.48 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.503 1.791 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.08 123.82 0.02 OUTLIER Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.259 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.1 5.62 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 110.981 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.18 96.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 110.346 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.2 m -63.67 96.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.34 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 94.6 p -90.02 136.36 33.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.078 . . . . 0.0 109.993 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.2 pt? -160.18 159.67 31.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.943 1 C5'-C4'-O4' 135.996 19.14 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.554 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 C1'-O4'-C4' 116.879 8.087 . 0.356 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.609 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.974 1 O4'-C4'-C3' 90.821 -10.485 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.638 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 117.248 8.498 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.904 0 C3'-C2'-O2' 102.676 -3.663 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.574 ' C6 ' ' HB1' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 117.062 8.292 . 0.01 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 O4'-C4'-C3' 91.235 -10.19 . 0.295 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.5 m -132.52 153.51 50.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.399 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 73.1 t -90.24 82.94 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.352 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -96.09 120.33 45.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.7 m -121.75 108.6 13.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.617 1.198 . . . . 0.0 110.015 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -88.53 68.12 2.93 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.491 1.119 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.7 tt0 -76.74 93.67 3.71 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.416 0.715 . . . . 0.0 110.299 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -164.39 149.0 9.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.254 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.7 mt-30 -134.55 108.07 7.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.314 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.7 p30 -51.93 148.8 5.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -140.32 144.14 36.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.476 1.11 . . . . 0.0 110.39 179.91 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? 75.15 -61.31 0.49 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.272 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 127.78 -106.69 0.81 Allowed Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.449 1.093 . . . . 0.0 110.939 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.05 -84.77 0.1 OUTLIER Glycine 0 CA--C 1.53 0.982 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 46.09 95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 0.744 . . . . 0.0 110.274 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -141.33 147.56 38.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.368 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.29 159.01 33.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.277 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.44 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.1 OUTLIER -127.26 47.32 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 m 45.62 -95.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.969 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -147.03 45.53 1.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -42.73 97.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.474 ' HB2' ' CB ' ' A' ' 25' ' ' GLN . 13.1 m-20 -71.05 152.97 42.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -67.97 -4.95 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -134.62 25.31 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.474 ' CB ' ' HB2' ' A' ' 22' ' ' ASP . 22.6 tt0 -117.77 127.02 53.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.311 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.6 t -56.63 135.37 54.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 108.297 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.72 31.47 4.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.622 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 17.5 t80 -129.77 -63.62 0.91 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.503 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 28.5 p -91.43 -5.79 53.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 108.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 8.6 mmtp 71.78 23.05 3.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.503 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 24.4 tt0 -84.65 168.67 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -127.18 127.48 44.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.66 -42.8 1.35 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.582 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 33.7 p-80 -114.52 163.83 14.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 109.655 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -98.47 159.82 14.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 108.036 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.517 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.34 -37.29 74.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.86 -13.24 43.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -128.49 29.23 5.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.582 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.3 t -69.81 131.99 89.09 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 108.335 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.425 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.04 0.75 8.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.51 1.794 . . . . 0.0 110.985 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.3 tttp -101.86 -17.49 16.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.279 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.482 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.5 OUTLIER -65.68 123.73 85.48 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 95.82 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.45 1.763 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 60.65 94.15 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -126.28 176.84 17.42 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.512 1.132 . . . . 0.0 110.998 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 161.59 94.56 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.978 -0.022 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.52 166.79 21.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.429 1.08 . . . . 0.0 110.237 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -50.39 157.16 2.14 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.42 1.075 . . . . 0.0 110.963 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 68.25 5.83 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.488 1.783 . . . . 0.0 111.022 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 15.0 mtt85 -46.51 143.97 3.67 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.302 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 100.16 1.33 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.416 1.745 . . . . 0.0 111.038 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -144.63 131.34 20.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.317 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.9 t -120.78 146.83 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.431 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 46.6 t -122.46 158.65 29.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.002 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.12 105.08 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 1.289 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.691 19.817 2 O4'-C4'-C3' 82.081 -16.728 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 018 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.464 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.956 3 O4'-C4'-C3' 92.846 -9.038 . 0.232 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.622 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.907 1 O4'-C4'-C3' 90.941 -10.399 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.482 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 C1'-O4'-C4' 117.207 8.452 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 2 C1'-O4'-C4' 116.947 8.163 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.517 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.976 2 O4'-C4'-C3' 91.919 -9.701 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.916 2 O4'-C4'-C3' 91.383 -10.083 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.4 t -112.66 142.84 44.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 0.0 110.356 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 57.8 t 53.99 79.55 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.7 p -134.44 141.56 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 53.2 p -46.22 114.99 0.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.007 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -102.25 158.06 18.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.496 1.122 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -122.84 139.07 54.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 0.758 . . . . 0.0 110.311 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.25 173.33 6.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 62.29 126.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -158.8 129.71 6.18 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -53.23 138.8 31.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 110.338 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -168.04 100.27 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 155.22 128.11 1.12 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.539 1.149 . . . . 0.0 111.018 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -152.63 144.11 11.1 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -92.55 -58.26 2.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 0.807 . . . . 0.0 110.265 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -71.06 147.84 48.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -102.01 -65.61 0.97 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.459 ' HG2' ' CD1' ' A' ' 21' ' ' LEU . 32.9 mtp180 -97.8 31.88 2.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.266 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.448 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -35.88 -51.23 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 0.0 109.961 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -134.28 48.71 2.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . 0.459 ' CD1' ' HG2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -79.27 80.01 5.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER -56.05 154.62 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.454 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.1 OUTLIER -66.49 -8.5 26.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.247 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.39 25.88 4.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.479 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -109.77 119.01 38.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.297 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.3 t -53.3 132.94 39.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.311 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . 0.474 ' HB3' ' C6 ' ' B' ' 509' ' ' ' G' . . . -99.93 30.78 3.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.238 -179.899 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.595 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 25.1 t80 -127.72 -63.81 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.571 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -90.99 -28.34 18.08 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 108.321 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.03 28.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.574 1.171 . . . . 0.0 109.292 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -105.67 129.91 53.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.407 ' HB3' ' CG ' ' A' ' 25' ' ' GLN . 17.2 pttp -86.92 137.57 32.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.52 -26.53 4.33 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.458 1.099 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.578 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.5 p-80 -137.29 157.13 47.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 109.579 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -92.09 159.42 15.69 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.97 -32.42 70.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . 0.568 ' HD2' ' C4 ' ' B' ' 510' ' ' ' U' . 25.0 mttt -67.97 -9.18 43.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -130.98 22.05 4.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.578 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -62.59 132.06 94.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.02 0.65 8.65 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -98.82 -19.96 17.13 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.411 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.4 OUTLIER -64.99 112.45 8.15 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 -179.955 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . 0.517 ' O ' ' CG ' ' A' ' 44' ' ' ARG . 18.3 Cg_endo -75.06 -43.21 0.41 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.971 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . 0.517 ' CG ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER 46.53 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 115.48 177.19 18.57 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.461 1.101 . . . . 0.0 111.019 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 -58.3 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.165 0 C-N-CA 120.923 -2.532 . . . . 0.0 111.063 -0.038 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.5 tmm_? 69.99 115.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 65.35 157.18 0.31 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.472 1.107 . . . . 0.0 111.021 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 158.23 42.55 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.534 1.807 . . . . 0.0 110.995 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 71.4 mtm180 46.68 94.56 0.04 OUTLIER Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 119.49 5.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.05 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 51.42 85.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.1 t -125.13 54.8 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.405 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -123.61 162.09 23.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.986 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -94.13 73.55 4.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 14.8 mt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.29 -179.987 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . 0.587 ' C6 ' " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.918 3 C5'-C4'-O4' 150.355 29.396 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.599 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.943 1 C1'-O4'-C4' 115.339 6.377 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.599 ' C6 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.941 1 O4'-C4'-C3' 90.709 -10.565 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.411 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.034 2 C1'-O4'-C4' 117.156 8.396 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.038 3 C1'-O4'-C4' 116.873 8.081 . 0.081 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.474 ' C6 ' ' HB3' ' A' ' 27' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.992 2 O4'-C4'-C3' 91.621 -9.913 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . 0.568 ' C4 ' ' HD2' ' A' ' 37' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 91.354 -10.104 . 0.0 OUTLIER . 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 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 17.1 m -132.55 111.42 11.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 110.482 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 8.3 p -152.64 117.81 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.212 -179.924 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -148.65 123.5 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.274 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.89 115.38 5.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.045 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -144.47 89.61 0.16 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.619 1.199 . . . . 0.0 110.994 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -102.79 121.83 43.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.605 0.827 . . . . 0.0 110.261 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.72 119.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.914 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -73.38 156.07 38.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.354 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -115.81 93.0 4.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.08 129.3 3.32 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.437 1.085 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 66.0 mt-30 -116.44 121.77 42.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.267 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -72.19 124.22 9.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.565 1.166 . . . . 0.0 111.065 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 57.89 -116.83 8.79 Favored Glycine 0 CA--C 1.531 1.04 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -104.78 -62.54 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 0.809 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 178.38 91.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 110.363 -179.935 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 178.89 -60.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.321 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.42 ' HA ' ' N4 ' ' B' ' 508' ' ' ' C' . 0.7 OUTLIER -48.29 -34.05 9.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.405 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.8 OUTLIER 38.47 -147.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.952 179.943 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -84.26 46.88 1.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.306 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -40.37 112.21 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ASP . . . . . 0.424 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 22.3 t0 -82.28 146.26 29.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' ARG . . . . . 0.443 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.0 OUTLIER -65.58 -7.64 15.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.267 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -128.53 30.17 5.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' GLN . . . . . 0.424 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 0.4 OUTLIER -111.47 -177.65 3.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.331 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' CYS . . . . . 0.409 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.5 t -116.51 132.67 56.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 108.269 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.18 33.82 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' TYR . . . . . 0.559 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 15.2 t80 -130.67 -63.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -95.37 -21.85 18.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 108.333 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 89.54 23.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.448 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 29.4 tp10 -80.43 163.87 23.49 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' LYS . . . . . 0.448 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -117.07 110.98 18.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.22 -58.91 0.48 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.562 1.163 . . . . 0.0 110.99 179.905 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' HIS . . . . . 0.591 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 37.9 p-80 -98.34 172.82 7.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -108.84 164.82 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 107.942 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 36' ' ' ALA . . . . . 0.475 ' CB ' " H1'" ' B' ' 507' ' ' ' C' . . . -58.39 -38.23 76.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.3 mtmt -65.05 -11.13 35.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -131.69 30.65 4.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.624 1.202 . . . . 0.0 109.225 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 39' ' ' CYS . . . . . 0.591 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -72.6 127.21 90.22 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 108.292 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 40' ' ' PRO . . . . . 0.469 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.06 0.32 9.07 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.581 1.832 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -92.15 -20.39 21.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 42' ' ' LYS . . . . . 0.557 ' HD3' ' C4 ' ' B' ' 507' ' ' ' C' . 10.3 mtmt -53.63 108.09 1.03 Allowed Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.108 . . . . 0.0 109.345 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 158.71 42.28 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.499 1.789 . . . . 0.0 111.028 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.9 ppt_? -123.32 154.74 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 110.274 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -131.12 176.06 19.23 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.404 1.065 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 142.21 74.1 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 120.977 -2.51 . . . . 0.0 110.972 -0.044 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -144.27 106.05 4.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.21 156.64 0.08 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.48 41.82 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.427 1.751 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -76.87 129.87 77.62 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 164.12 33.99 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.482 1.78 . . . . 0.0 111.059 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 29.1 pt20 -114.04 157.4 22.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.9 t -112.66 58.38 0.65 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 110.402 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.65 161.87 24.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.033 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.3 mt 62.81 121.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 46.0 mt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 -179.993 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.065 -10.311 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 505' ' ' ' C' . . . . . 0.6 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.93 1 O4'-C4'-C3' 91.139 -10.258 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 506' ' ' ' U' . . . . . 0.6 ' C6 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 O4'-C4'-C3' 91.765 -9.811 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 507' ' ' ' C' . . . . . 0.557 ' C4 ' ' HD3' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 116.905 8.117 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 508' ' ' ' C' . . . . . 0.42 ' N4 ' ' HA ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.994 1 C1'-O4'-C4' 114.86 5.844 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 509' ' ' ' G' . . . . . 0.443 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.955 2 O4'-C4'-C3' 92.584 -9.226 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.951 2 O4'-C4'-C3' 91.387 -10.081 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.436 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -65.41 -8.99 21.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -125.78 30.07 5.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.436 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.7 mt-30 -112.32 178.34 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 45.2 t -110.19 129.52 55.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.63 33.6 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 20.8 t80 -129.27 -62.28 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.967 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.516 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.2 p -98.96 -19.5 17.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.516 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 88.46 22.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.445 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 5.6 tp10 -86.64 139.33 30.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.32 125.77 45.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.98 -41.43 1.49 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.536 ' CE1' ' HD2' ' A' ' 40' ' ' PRO . 16.7 p80 -116.62 156.53 26.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 0.746 . . . . 0.0 109.639 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m95 -92.55 159.48 15.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 108.033 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.27 -35.27 73.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.4 -9.5 42.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -131.74 23.81 4.67 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.515 1.134 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.475 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 49.5 t -63.56 124.79 85.77 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.301 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.536 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 0.45 8.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.495 1.787 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.4 tttp . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 mmt180 -67.76 -6.99 23.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -129.69 24.06 5.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -110.48 120.89 43.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.437 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.7 t -55.78 129.53 39.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.34 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.33 32.09 2.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.437 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 16.6 t80 -127.93 -63.44 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.8 p -95.83 -25.26 16.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 108.31 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.55 25.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.501 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.3 mt-10 -95.32 120.66 35.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.309 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.32 127.24 32.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.232 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.4 -41.57 1.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.404 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 21.3 p80 -119.24 155.76 31.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 109.585 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -88.51 158.45 18.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.45 -34.84 73.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.6 mttm -66.44 -10.32 42.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -128.05 21.42 6.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.404 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 38.6 t -65.35 125.97 90.51 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 108.314 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 1.13 8.08 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.821 . . . . 0.0 110.951 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.427 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.44 -11.83 18.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 20.5 p-10 -126.85 34.53 4.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 27.7 tt0 -127.0 122.1 33.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 110.259 -179.868 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.423 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.5 t -63.96 133.82 53.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.71 31.61 3.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.423 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 28.0 t80 -128.73 -63.47 0.97 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -92.36 -21.57 20.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 108.257 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.07 21.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.369 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -77.51 -177.42 4.72 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.54 111.86 8.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -56.7 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 29.2 p-80 -95.86 169.44 10.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 0.736 . . . . 0.0 109.615 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.1 m0 -103.85 160.08 15.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.72 -36.79 74.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -66.38 -12.62 57.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.241 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.6 t0 -128.43 25.47 5.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 0.0 109.258 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.5 t -66.45 132.05 94.25 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 108.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.01 1.32 7.87 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.405 1.739 . . . . 0.0 111.03 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.48 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.217 -0.66 . . . . 0.0 109.217 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.36 -9.37 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -134.81 27.62 3.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.48 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.6 tt0 -114.66 127.0 55.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.387 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.3 t -55.17 131.99 46.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 108.232 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.02 31.99 3.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 13.4 t80 -128.73 -62.53 1.01 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.7 p -96.11 -14.0 23.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 81.41 23.04 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.499 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 3.8 tt0 -89.06 123.02 32.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.9 tttm -85.35 124.97 32.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.47 -41.84 1.35 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.467 1.105 . . . . 0.0 110.955 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.537 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 27.3 p80 -118.83 155.98 30.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 0.755 . . . . 0.0 109.63 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.42 159.63 17.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 107.958 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.75 -37.1 75.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -12.74 45.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.369 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -126.94 25.59 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.342 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.477 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 47.0 t -68.02 127.49 93.31 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 108.386 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.537 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.99 -16.42 20.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.396 1.735 . . . . 0.0 110.987 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 41' ' ' LYS . . . . . 0.448 ' O ' ' NZ ' ' A' ' 41' ' ' LYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -69.3 -5.84 25.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 110.338 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.4 p30 -123.32 20.98 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -114.39 165.68 12.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -90.3 132.95 35.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 108.236 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.28 32.24 3.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.6 t80 -128.96 -63.26 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.5 p -92.46 -22.69 19.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 91.67 23.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.238 179.94 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.1 mm-40 -81.35 -175.93 5.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 19.0 pttp -139.69 125.93 20.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.352 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.1 -37.57 2.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.524 1.14 . . . . 0.0 110.957 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.3 p-80 -118.16 156.24 29.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 0.79 . . . . 0.0 109.631 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -93.83 162.16 14.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 108.029 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.77 -35.34 74.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.259 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.24 -7.71 39.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -129.42 16.96 5.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.17 132.16 92.34 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 108.305 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 0.68 8.63 Favored 'Trans proline' 0 C--N 1.359 1.094 0 O-C-N 124.541 1.811 . . . . 0.0 110.936 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 25.2 tttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.421 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.49 -8.15 17.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p30 -135.79 28.57 3.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.426 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.0 tt0 -118.72 130.58 55.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.3 t -59.96 131.62 51.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 108.341 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.81 30.6 3.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -127.06 -62.87 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.506 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.4 p -93.5 -19.06 21.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.305 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.454 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.37 26.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.506 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.6 mt-10 -100.08 123.98 44.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.426 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -81.87 137.34 35.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.36 -32.35 3.24 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.532 1.145 . . . . 0.0 111.058 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 24.6 p-80 -132.26 164.87 25.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 0.736 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m95 -98.97 158.49 15.61 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.45 -34.62 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.5 -11.29 42.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.15 28.87 4.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.8 t -65.9 129.71 94.32 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 1.09 8.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.538 1.809 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.416 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.7 mmm180 -67.49 -7.44 25.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.7 p30 -126.48 25.58 6.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.416 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 9.0 tt0 -115.56 119.88 37.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -57.88 134.03 55.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.353 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.57 31.66 3.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.5 t80 -128.73 -63.3 0.98 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.624 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -91.61 -32.63 15.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 108.302 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.624 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 98.48 28.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.233 179.943 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.471 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -109.54 129.01 55.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 110.309 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 122.67 -27.58 5.94 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.556 1.16 . . . . 0.0 111.081 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.557 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 28.8 p-80 -136.02 161.34 35.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 0.729 . . . . 0.0 109.575 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -95.92 158.29 15.51 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.29 -34.5 72.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.2 mptt -65.67 -11.84 48.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.357 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.62 27.54 4.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.0 t -65.65 132.3 94.92 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 0.92 8.33 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.564 1.823 . . . . 0.0 110.982 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.117 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.97 -7.92 19.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -130.57 29.17 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.358 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -118.0 126.25 51.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.3 t -57.39 131.73 50.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 108.276 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.08 32.33 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.912 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 19.2 t80 -128.52 -63.08 1.0 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.564 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -94.92 -25.3 16.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.67 25.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.324 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.9 mm-40 -93.62 123.85 37.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -82.47 124.52 30.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.38 -47.97 0.88 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 34' ' ' HIS . . . . . . . . . . . . . 26.8 p80 -113.51 163.86 14.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 0.785 . . . . 0.0 109.558 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -98.12 160.21 14.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 107.967 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.97 -37.69 77.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.38 -10.41 43.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.346 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.98 27.02 5.19 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.262 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 39' ' ' CYS . . . . . . . . . . . . . 41.9 t -72.48 131.78 84.36 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 108.276 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 1.05 8.2 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.548 1.815 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 tttp . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 109.289 -179.971 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -9.41 17.93 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.43 1.081 . . . . 0.0 110.345 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -126.06 31.66 5.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.88 175.85 5.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.1 t -109.81 131.77 54.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 108.293 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.46 29.38 4.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.416 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 33.2 t80 -126.48 -65.33 0.98 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.113 . . . . 0.0 110.977 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.581 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.86 -12.82 32.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.488 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 79.55 23.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.581 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.5 mm-40 -81.53 -175.38 5.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 22.8 tttt -141.18 124.1 16.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.83 -44.63 1.19 Allowed Glycine 0 CA--C 1.532 1.11 0 O-C-N 124.489 1.118 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.568 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.4 p-80 -110.9 164.71 12.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 0.794 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m95 -98.44 159.21 15.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 107.978 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.23 -36.07 74.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -66.89 -10.37 47.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -129.13 21.79 5.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.568 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.2 t -62.37 131.14 93.71 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.442 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.96 0.53 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.584 1.834 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -69.33 -3.24 13.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -131.63 23.94 4.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 2.9 tt0 -117.87 143.28 46.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -71.11 129.1 38.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 108.313 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.27 33.22 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -129.89 -63.49 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 110.913 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.507 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.0 p -93.7 -19.49 21.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.07 . . . . 0.0 108.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 85.75 25.56 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 52.1 mt-10 -98.4 129.29 45.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -85.63 139.57 31.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.3 -39.56 1.98 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.083 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.663 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 29.9 p80 -124.11 163.46 21.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 0.74 . . . . 0.0 109.643 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -98.64 161.65 13.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 108.001 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.8 -36.21 74.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.384 1.052 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -13.45 57.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.44 1.087 . . . . 0.0 109.318 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -129.36 29.28 5.13 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.482 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 43.6 t -67.97 125.43 91.41 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.437 1.085 . . . . 0.0 108.29 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.663 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 0.24 9.15 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.49 1.784 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.479 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 3.3 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 tpt180 -66.81 -7.53 22.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.365 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -133.19 25.87 4.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.479 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.5 OUTLIER -112.13 124.5 52.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.925 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.3 t -55.84 131.13 46.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.427 1.08 . . . . 0.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.58 32.48 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -128.86 -62.96 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.984 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -94.2 -22.15 18.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 108.375 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.08 24.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.597 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -93.72 127.86 39.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 0.0 110.305 179.951 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 6.5 tttt -89.09 124.33 34.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.41 -37.95 1.69 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.597 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.0 p-80 -122.83 155.86 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 0.745 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.28 159.39 17.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 107.957 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.73 -33.11 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -10.21 47.73 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.561 1.163 . . . . 0.0 109.366 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.7 24.2 5.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.403 ' SG ' ' HD2' ' A' ' 40' ' ' PRO . 35.2 t -69.49 132.44 89.44 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 108.329 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.403 ' HD2' ' SG ' ' A' ' 39' ' ' CYS . 18.6 Cg_endo -74.97 0.79 8.47 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.489 1.784 . . . . 0.0 111.057 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.347 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 16.0 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.4 tpt180 -67.48 -5.75 16.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 70.0 m-20 -133.16 26.34 4.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.462 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -104.45 -177.25 3.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.4 t -122.76 127.96 49.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.53 32.61 1.76 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.473 1.108 . . . . 0.0 109.355 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.413 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 16.2 t80 -129.25 -63.68 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.081 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.519 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -98.22 -7.67 28.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.095 . . . . 0.0 108.313 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.473 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 73.2 23.93 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.371 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.519 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 28.7 tt0 -86.57 166.29 15.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -124.73 130.21 51.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.52 -23.93 5.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.499 1.125 . . . . 0.0 111.019 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.614 ' CE1' ' HD3' ' A' ' 40' ' ' PRO . 28.2 p80 -134.81 166.36 23.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 0.787 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -100.95 159.2 15.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 107.993 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.45 -40.07 77.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.26 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -14.83 37.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -126.32 27.79 6.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.395 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.457 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 47.7 t -68.82 132.51 90.64 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.518 1.136 . . . . 0.0 108.296 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.614 ' HD3' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.04 1.47 7.72 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.505 1.792 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.398 -0.593 . . . . 0.0 109.398 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.5 mmm180 -67.9 -6.31 21.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.7 t0 -131.23 24.78 4.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.233 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.452 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 46.0 tt0 -118.72 137.2 53.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.396 1.06 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -59.53 131.06 49.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 108.298 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.06 30.92 3.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.36 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 22.2 t80 -126.45 -62.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -93.7 -25.44 17.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.492 1.12 . . . . 0.0 108.31 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 92.18 26.98 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.85 110.85 22.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.354 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.452 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 11.6 pttt -70.12 123.8 22.5 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.595 1.184 . . . . 0.0 109.314 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.62 -56.47 0.61 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.432 1.082 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.519 ' CE1' ' CD ' ' A' ' 40' ' ' PRO . 25.7 p80 -105.48 155.75 18.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.493 0.761 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -88.96 160.56 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 107.984 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.57 -32.82 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.58 -8.67 43.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -130.15 20.16 5.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.461 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 36.4 t -62.23 125.02 84.63 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.272 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.519 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -74.97 0.41 8.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.528 1.804 . . . . 0.0 111.006 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.184 -179.899 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.411 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.09 -6.85 19.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.412 1.07 . . . . 0.0 110.314 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -131.24 27.3 4.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.228 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.411 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 33.4 tt0 -118.17 130.66 56.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.269 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.4 t -57.21 131.46 50.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.16 30.76 3.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -126.07 -62.03 1.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.063 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -94.55 -23.76 17.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 108.34 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.47 25.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.238 179.908 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.52 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.47 125.25 39.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.33 127.45 33.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.55 -52.57 0.77 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.575 1.172 . . . . 0.0 110.954 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.5 p-80 -108.65 156.03 20.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 0.788 . . . . 0.0 109.592 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -90.15 161.27 15.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.05 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.05 -33.22 71.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.358 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -67.25 -10.1 47.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.25 25.38 5.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.447 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -68.42 126.45 92.72 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 108.28 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 0.39 8.98 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.449 1.762 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.8 t70 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.11 -9.41 30.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -127.99 27.24 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -110.16 -177.14 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 1.155 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.6 t -116.97 139.41 50.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.25 31.33 5.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 23.6 t80 -128.87 -62.68 1.0 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.974 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.554 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 30.0 p -96.43 -22.33 17.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 108.292 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.77 23.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.554 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.9 mm-40 -78.25 -179.1 6.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.314 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.0 ttpt -137.92 118.47 13.91 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.98 -44.75 1.16 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.499 ' CE1' ' HA ' ' A' ' 39' ' ' CYS . 21.2 p80 -107.26 157.08 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.54 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -92.6 168.87 10.94 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.23 -47.49 78.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.1 mmtt -66.0 -10.35 38.83 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.432 1.083 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -116.84 14.2 15.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.499 ' HA ' ' CE1' ' A' ' 34' ' ' HIS . 36.8 t -68.81 120.2 74.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 0.0 108.276 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.402 ' HD2' ' CE1' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 -0.04 9.49 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.44 1.758 . . . . 0.0 111.014 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.59 1.181 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -69.78 -3.76 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -130.61 20.95 5.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 17.9 tt0 -115.26 150.58 35.97 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.576 1.173 . . . . 0.0 110.275 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.2 t -78.42 130.59 36.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.26 32.01 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.46 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 24.4 t80 -127.43 -62.67 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.604 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.1 p -93.05 -29.24 15.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.153 . . . . 0.0 108.265 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.604 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.53 26.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 12.1 mt-10 -102.77 132.45 48.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.427 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -87.57 140.66 29.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 125.61 -39.24 2.09 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.59 1.181 . . . . 0.0 111.051 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.514 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.9 p-80 -123.91 159.86 28.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.75 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.54 161.57 14.0 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.88 -34.15 72.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -67.26 -9.52 41.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -130.95 24.12 4.96 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.514 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -66.34 132.02 94.33 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.17 . . . . 0.0 108.394 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 0.7 8.56 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.465 1.771 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.9 mmm180 -68.99 -5.8 23.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -128.69 21.54 5.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.411 1.069 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.0 tt0 -113.23 129.13 56.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -57.57 130.23 45.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.71 31.93 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.331 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -127.4 -62.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.648 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.8 p -92.79 -33.71 14.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.648 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.1 ttmt 100.04 29.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.189 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.536 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER -105.59 123.91 48.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.78 136.94 36.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.29 -42.97 1.34 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.547 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.5 p-80 -120.34 156.15 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.55 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -91.19 161.37 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 107.987 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.67 -33.97 72.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -65.98 -12.15 52.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.312 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -129.71 27.11 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.362 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.547 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.0 t -66.89 125.4 90.75 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.467 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.09 0.64 8.7 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.463 1.77 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CB ' ' A' ' 25' ' ' GLN . 13.1 m-20 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -67.97 -4.95 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -134.62 25.31 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CB ' ' HB2' ' A' ' 22' ' ' ASP . 22.6 tt0 -117.77 127.02 53.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.311 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.6 t -56.63 135.37 54.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 108.297 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.72 31.47 4.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.5 t80 -129.77 -63.62 0.91 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.503 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 28.5 p -91.43 -5.79 53.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 108.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 8.6 mmtp 71.78 23.05 3.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.503 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 24.4 tt0 -84.65 168.67 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -127.18 127.48 44.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.66 -42.8 1.35 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.563 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 33.7 p-80 -114.52 163.83 14.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 109.655 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -98.47 159.82 14.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 108.036 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.34 -37.29 74.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.86 -13.24 43.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -128.49 29.23 5.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.563 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.3 t -69.81 131.99 89.09 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 108.335 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.423 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.04 0.75 8.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.51 1.794 . . . . 0.0 110.985 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.3 tttp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.279 179.979 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.481 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -8.5 26.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.247 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.39 25.88 4.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.481 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -109.77 119.01 38.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.297 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.3 t -53.3 132.94 39.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.311 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 30.78 3.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.238 -179.899 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 25.1 t80 -127.72 -63.81 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.571 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -90.99 -28.34 18.08 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 108.321 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.03 28.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.574 1.171 . . . . 0.0 109.292 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -105.67 129.91 53.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 25' ' ' GLN . 17.2 pttp -86.92 137.57 32.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.52 -26.53 4.33 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.458 1.099 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.5 p-80 -137.29 157.13 47.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 109.579 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -92.09 159.42 15.69 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.97 -32.42 70.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 25.0 mttt -67.97 -9.18 43.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -130.98 22.05 4.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -62.59 132.06 94.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.02 0.65 8.65 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ASP . . . . . 0.424 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 22.3 t0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.58 -7.64 15.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.267 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -128.53 30.17 5.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 25' ' ' GLN . . . . . 0.424 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 0.4 OUTLIER -111.47 -177.65 3.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.331 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 26' ' ' CYS . . . . . 0.409 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.5 t -116.51 132.67 56.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 108.269 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.18 33.82 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 28' ' ' TYR . . . . . 0.409 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 15.2 t80 -130.67 -63.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -95.37 -21.85 18.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 108.333 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 89.54 23.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.447 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 29.4 tp10 -80.43 163.87 23.49 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 32' ' ' LYS . . . . . 0.447 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -117.07 110.98 18.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.22 -58.91 0.48 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.562 1.163 . . . . 0.0 110.99 179.905 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 37.9 p-80 -98.34 172.82 7.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -108.84 164.82 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 107.942 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.39 -38.23 76.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.3 mtmt -65.05 -11.13 35.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -131.69 30.65 4.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.624 1.202 . . . . 0.0 109.225 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 39' ' ' CYS . . . . . 0.571 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -72.6 127.21 90.22 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 108.292 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 40' ' ' PRO . . . . . 0.47 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.06 0.32 9.07 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.581 1.832 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 64.6 p -99.19 116.92 32.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 78.7 t -132.31 -63.12 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -94.66 138.9 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.8 m -164.57 127.53 2.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.51 176.05 20.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 110.974 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -134.84 129.1 33.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.504 0.767 . . . . 0.0 110.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -114.67 105.14 12.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.6 tp60 -114.52 106.8 14.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -97.74 103.08 14.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.08 144.25 45.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.71 148.63 0.43 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.092 . . . . 0.0 110.318 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.57 158.57 19.34 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.59 75.36 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -157.49 70.3 0.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.29 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.42 ' NH1' ' HD2' ' A' ' 30' ' ' LYS . 9.9 ttt180 -171.16 170.82 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.11 131.15 51.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.454 ' O ' ' N ' ' A' ' 20' ' ' GLN . 29.6 mtm180 -84.88 48.33 1.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.258 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.414 ' O ' ' C ' ' A' ' 20' ' ' GLN . 1.0 OUTLIER -41.68 96.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.454 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 38.12 52.52 1.6 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.3 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -46.03 102.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.34 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.44 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -62.14 133.86 55.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -65.41 -8.99 21.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -125.78 30.07 5.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.436 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.7 mt-30 -112.32 178.34 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 45.2 t -110.19 129.52 55.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.63 33.6 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.596 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.8 t80 -129.27 -62.28 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.967 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.516 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.2 p -98.96 -19.5 17.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.516 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 88.46 22.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.588 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.6 tp10 -86.64 139.33 30.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.32 125.77 45.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.98 -41.43 1.49 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.588 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.0 p-80 -116.62 156.53 26.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 0.746 . . . . 0.0 109.639 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m95 -92.55 159.48 15.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 108.033 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.499 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.27 -35.27 73.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.407 ' HA ' ' HZ2' ' A' ' 42' ' ' LYS . 1.0 OUTLIER -67.4 -9.5 42.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -131.74 23.81 4.67 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.515 1.134 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.551 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -63.56 124.79 85.77 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.301 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.487 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 0.45 8.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.495 1.787 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.4 tttp -95.68 -18.3 20.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.502 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 65.6 mttt -58.74 151.41 53.25 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 157.76 42.55 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.476 1.777 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 7.4 mtt180 -67.93 167.12 14.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -153.74 175.92 31.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.471 1.107 . . . . 0.0 110.998 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 137.38 50.01 Favored 'Cis proline' 0 C--N 1.361 1.197 0 C-N-CA 121.009 -2.496 . . . . 0.0 110.981 -0.003 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -170.8 87.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 110.248 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -113.37 157.08 15.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 153.46 41.73 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 110.98 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.02 147.42 39.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -44.53 0.33 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.481 1.779 . . . . 0.0 111.024 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 49.0 tt0 46.86 94.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.2 t -87.96 147.75 24.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 110.413 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -166.32 93.67 0.52 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 110.002 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.9 tp 62.92 152.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 109.351 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.178 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.691 19.844 3 O4'-C4'-C3' 83.321 -15.842 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 001 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.5 ' C4 ' ' C5 ' ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 90.163 -10.955 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.596 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 O4'-C4'-C3' 91.14 -10.257 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.502 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.983 8.203 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 90.407 -10.78 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.499 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 91.471 -10.021 . 0.012 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.993 2 O4'-C4'-C3' 92.497 -9.288 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.1 m -139.1 99.86 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.391 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 27.5 m -119.75 116.33 50.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 78.4 t -137.35 144.67 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 63.8 m -114.58 160.4 19.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.006 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -139.66 -81.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 65.78 95.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 0.78 . . . . 0.0 110.295 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.3 116.18 23.49 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -159.17 107.02 1.8 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -111.04 110.42 20.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.322 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.9 ttt180 -119.49 112.05 18.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -122.42 78.36 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.31 -108.81 2.6 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.433 1.083 . . . . 0.0 111.033 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 80.28 -67.97 3.39 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -50.92 112.22 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 0.774 . . . . 0.0 110.323 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 20.4 ptp180 -117.55 -174.09 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 110.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 32.5 mtt-85 -47.96 -72.3 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.8 ptt-85 -108.68 58.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.41 110.76 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' OD1' ' A' ' 22' ' ' ASP . 1.7 mt-30 39.24 46.34 1.26 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.615 1.197 . . . . 0.0 110.348 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -76.21 80.85 3.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.6 OUTLIER -60.69 163.82 5.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.172 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 mmt180 -67.76 -6.99 23.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -129.69 24.06 5.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -110.48 120.89 43.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.437 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.7 t -55.78 129.53 39.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.34 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.33 32.09 2.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 16.6 t80 -127.93 -63.44 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.8 p -95.83 -25.26 16.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 108.31 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.55 25.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.501 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.3 mt-10 -95.32 120.66 35.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.309 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.32 127.24 32.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.232 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.4 -41.57 1.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.472 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 9.2 p-80 -119.24 155.76 31.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 109.585 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -88.51 158.45 18.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.45 -34.84 73.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.6 mttm -66.44 -10.32 42.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -128.05 21.42 6.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.409 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.6 t -65.35 125.97 90.51 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 108.314 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 1.13 8.08 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.821 . . . . 0.0 110.951 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.5 -21.32 18.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.3 OUTLIER -92.45 143.33 27.12 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.42 ' O ' ' O ' ' A' ' 44' ' ' ARG . 18.4 Cg_endo -75.0 53.6 3.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.437 1.756 . . . . 0.0 110.956 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.42 ' O ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER 58.8 119.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.277 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -109.0 176.06 19.58 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 166.29 83.6 Favored 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 121.016 -2.494 . . . . 0.0 111.038 -0.081 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.34 123.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.316 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -162.32 -151.12 6.22 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 86.47 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.54 1.81 . . . . 0.0 110.961 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 21.0 mmt85 -142.18 148.7 49.19 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -59.28 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 52' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 54' ' ' SER . 0.0 OUTLIER 42.63 92.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.6 m 63.37 -77.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.568 1.167 . . . . 0.0 110.462 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 52' ' ' GLN . 0.1 OUTLIER 71.8 120.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.043 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.455 HD13 ' C ' ' A' ' 55' ' ' LEU . 1.6 tm? -173.91 82.12 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.248 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 0.485 " H2'" ' C5 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.884 1 C5'-C4'-O4' 141.848 23.32 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.532 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 91.05 -10.321 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.916 1 O4'-C4'-C3' 91.38 -10.086 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.499 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.87 2 C1'-O4'-C4' 116.939 8.154 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.926 2 O4'-C4'-C3' 92.3 -9.429 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.496 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.833 1 O4'-C4'-C3' 90.646 -10.61 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 O4'-C4'-C3' 91.68 -9.871 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.3 p -65.02 128.19 34.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 110.402 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -83.74 161.22 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.249 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.1 p -159.04 152.3 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 61.0 p -166.92 116.56 0.87 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.984 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.77 145.35 7.62 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.509 1.13 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -147.4 129.66 15.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.59 0.818 . . . . 0.0 110.279 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -100.37 133.91 44.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.86 76.71 1.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.5 t0 -110.94 115.87 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.5 mmm180 52.77 101.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -139.04 144.63 38.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -105.01 86.59 0.51 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.55 89.16 0.09 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.946 -0.861 . . . . 0.0 110.946 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -41.21 -60.29 1.29 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 0.775 . . . . 0.0 110.264 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 128.79 11.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 1.097 . . . . 0.0 110.221 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.04 153.77 1.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.535 ' CG ' ' C5 ' ' B' ' 508' ' ' ' C' . 0.0 OUTLIER -144.54 48.58 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 110.304 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' GLN . 35.1 t 39.91 53.0 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.117 . . . . 0.0 109.98 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 4.9 tt0 38.52 52.65 1.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.651 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.8 OUTLIER -40.1 109.34 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.451 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -64.07 140.0 58.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.1 OUTLIER -62.44 -11.83 18.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 20.5 p-10 -126.85 34.53 4.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 27.7 tt0 -127.0 122.1 33.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 110.259 -179.868 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.423 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.5 t -63.96 133.82 53.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.651 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -99.71 31.61 3.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.606 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 28.0 t80 -128.73 -63.47 0.97 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -92.36 -21.57 20.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 108.257 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.07 21.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.369 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -77.51 -177.42 4.72 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.54 111.86 8.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -56.7 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 29.2 p-80 -95.86 169.44 10.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 0.736 . . . . 0.0 109.615 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.1 m0 -103.85 160.08 15.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.414 ' HB1' " H1'" ' B' ' 507' ' ' ' C' . . . -58.72 -36.79 74.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -66.38 -12.62 57.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.241 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.6 t0 -128.43 25.47 5.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 0.0 109.258 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.5 t -66.45 132.05 94.25 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 108.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.494 ' HA ' ' NH2' ' A' ' 44' ' ' ARG . 18.4 Cg_endo -75.01 1.32 7.87 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.405 1.739 . . . . 0.0 111.03 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.76 -20.03 17.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.512 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 32.6 mtpt -63.19 146.15 96.23 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.415 ' HD3' ' HA ' ' A' ' 42' ' ' LYS . 18.3 Cg_endo -74.95 55.76 4.02 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.56 1.821 . . . . 0.0 110.971 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.494 ' NH2' ' HA ' ' A' ' 40' ' ' PRO . 10.7 mtm105 -63.16 116.62 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.369 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 136.97 176.4 14.34 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.455 1.097 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 152.9 98.8 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.056 -2.477 . . . . 0.0 111.046 -0.051 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 10.4 mtp180 -62.82 135.79 57.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.67 -164.04 27.46 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.159 . . . . 0.0 110.95 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.05 140.06 24.87 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.419 1.747 . . . . 0.0 111.008 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -84.14 145.66 46.55 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.315 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 154.2 42.15 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.485 1.782 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -75.88 158.08 32.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.271 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 15.2 t -92.93 128.34 38.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.469 1.106 . . . . 0.0 110.455 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 93.9 p -84.67 166.48 17.04 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.391 1.057 . . . . 0.0 110.013 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -138.43 73.01 1.42 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.411 1.069 . . . . 0.0 109.351 179.927 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.898 3 C5'-C4'-O4' 130.074 14.91 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.577 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 93.431 -8.621 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.606 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.91 2 O4'-C4'-C3' 90.694 -10.575 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.512 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.535 ' C5 ' ' CG ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.021 2 O4'-C4'-C3' 93.373 -8.662 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.451 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 O4'-C4'-C3' 91.261 -10.171 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.885 2 O4'-C4'-C3' 91.401 -10.07 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 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 -0.344 0 N-CA-C 109.357 -0.609 . . . . 0.0 109.357 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 79.0 m -143.64 136.39 27.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.329 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 72.4 t -49.39 142.35 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 34.9 m -53.49 173.47 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.241 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -113.9 142.44 46.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.975 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -113.74 148.22 18.68 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.565 1.166 . . . . 0.0 110.991 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 37.7 mt-30 -94.11 163.85 13.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 0.796 . . . . 0.0 110.296 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -134.24 144.24 48.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -108.24 162.19 14.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -153.99 129.56 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.382 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.43 ' NH1' ' HB2' ' A' ' 11' ' ' ARG . 17.2 ttm105 -119.9 119.4 33.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.244 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.39 -53.69 54.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.249 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 147.76 -67.2 0.39 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.152 . . . . 0.0 111.002 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 84.42 -102.85 2.57 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -135.41 97.29 3.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 0.795 . . . . 0.0 110.295 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 8.5 ptt180 -150.43 139.62 21.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.304 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -88.21 -69.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 110.298 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.568 ' HG2' ' C2 ' ' B' ' 508' ' ' ' C' . 33.7 mtm180 -132.16 48.07 2.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.0 m 47.1 44.16 14.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 0.0 109.968 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 48.42 45.1 20.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.446 1.091 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.526 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -50.63 99.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.339 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.48 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.9 OUTLIER -59.82 144.12 49.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.105 . . . . 0.0 109.217 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.36 -9.37 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -134.81 27.62 3.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.48 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.6 tt0 -114.66 127.0 55.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.387 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.3 t -55.17 131.99 46.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 108.232 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.526 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -101.02 31.99 3.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.613 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 13.4 t80 -128.73 -62.53 1.01 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.7 p -96.11 -14.0 23.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 81.41 23.04 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.624 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.8 tt0 -89.06 123.02 32.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.9 tttm -85.35 124.97 32.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.47 -41.84 1.35 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.467 1.105 . . . . 0.0 110.955 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.624 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.5 p-80 -118.83 155.98 30.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 0.755 . . . . 0.0 109.63 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.42 159.63 17.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 107.958 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.518 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.75 -37.1 75.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -12.74 45.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.369 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 38' ' ' ASP . . . . . 0.445 ' OD1' ' NH1' ' A' ' 47' ' ' ARG . 2.9 t0 -126.94 25.59 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.342 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.535 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.0 t -68.02 127.49 93.31 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 108.386 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -16.42 20.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.396 1.735 . . . . 0.0 110.987 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 41' ' ' LYS . . . . . 0.448 ' O ' ' NZ ' ' A' ' 41' ' ' LYS . 0.5 OUTLIER -85.86 -10.45 55.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.573 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.2 OUTLIER -70.13 153.46 95.29 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 71.89 4.89 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.446 1.761 . . . . 0.0 110.926 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 7.2 mtt180 -164.97 93.83 0.64 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.16 . . . . 0.0 110.295 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -139.2 176.16 21.17 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.09 -35.76 2.81 Favored 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.958 -2.518 . . . . 0.0 110.994 0.122 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ARG . . . . . 0.445 ' NH1' ' OD1' ' A' ' 38' ' ' ASP . 0.0 OUTLIER 45.26 91.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.341 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -111.1 157.93 14.66 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.533 1.146 . . . . 0.0 111.005 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 102.58 1.61 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.564 1.823 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -117.52 94.94 46.72 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 58.07 4.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.446 1.761 . . . . 0.0 110.955 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -161.34 153.01 19.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.163 . . . . 0.0 110.312 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.2 m 57.35 159.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.095 . . . . 0.0 110.428 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 27.2 p -149.06 95.1 2.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.995 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.6 tt 56.18 83.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.6 tp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 179.974 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.278 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.683 19.148 3 O4'-C4'-C3' 82.46 -16.457 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 004 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.48 " C5'" ' OP2' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 O4'-C4'-C3' 91.894 -9.718 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.613 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.978 1 O4'-C4'-C3' 90.913 -10.419 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.573 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 C1'-O4'-C4' 117.291 8.545 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.568 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.502 -2.107 3 O4'-C4'-C3' 92.167 -9.524 . 0.01 3d . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.518 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.935 -8.975 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 3 C1'-O4'-C4' 116.221 7.357 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.5 t -79.29 141.82 36.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 110.352 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.0 m -138.11 167.7 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.409 ' O ' HG13 ' A' ' 4' ' ' VAL . 14.7 p -72.83 118.4 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.7 t -120.72 142.11 49.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.007 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -157.03 151.91 23.26 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.546 1.154 . . . . 0.0 110.923 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -173.04 139.47 0.83 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 0.798 . . . . 0.0 110.264 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 137.27 46.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 pp0? -167.41 117.52 0.84 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -59.21 129.59 42.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 1.085 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 -62.05 135.08 57.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.2 tm0? -66.47 96.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.261 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -137.32 -163.68 9.79 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.517 1.135 . . . . 0.0 111.034 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -92.68 85.6 1.17 Allowed Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.935 -0.866 . . . . 0.0 110.935 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -124.66 129.7 51.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 0.756 . . . . 0.0 110.238 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.4 ptt180 -132.43 56.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 110.318 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 55.5 167.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.296 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.522 ' HG2' ' C5 ' ' B' ' 508' ' ' ' C' . 3.0 mtt180 -135.31 53.79 1.96 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 66.05 -72.7 0.08 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 110.011 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.454 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -163.64 28.7 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 110.36 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.712 HD11 ' C2 ' ' B' ' 509' ' ' ' G' . 1.8 tm? -88.45 97.62 11.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.511 ' HB2' ' NE2' ' A' ' 25' ' ' GLN . 81.8 m-20 -71.46 164.33 26.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -69.3 -5.84 25.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 110.338 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.4 p30 -123.32 20.98 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.511 ' NE2' ' HB2' ' A' ' 22' ' ' ASP . 0.3 OUTLIER -114.39 165.68 12.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -90.3 132.95 35.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 108.236 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' HB3' ' C6 ' ' B' ' 509' ' ' ' G' . . . -100.28 32.24 3.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 17.6 t80 -128.96 -63.26 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.986 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.5 p -92.46 -22.69 19.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 91.67 23.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.238 179.94 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.1 mm-40 -81.35 -175.93 5.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 19.0 pttp -139.69 125.93 20.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.352 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.1 -37.57 2.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.524 1.14 . . . . 0.0 110.957 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.3 p-80 -118.16 156.24 29.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 0.79 . . . . 0.0 109.631 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -93.83 162.16 14.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 108.029 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.41 ' HB1' " H1'" ' B' ' 507' ' ' ' C' . . . -59.77 -35.34 74.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.259 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.24 -7.71 39.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -129.42 16.96 5.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.17 132.16 92.34 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 108.305 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 0.68 8.63 Favored 'Trans proline' 0 C--N 1.359 1.094 0 O-C-N 124.541 1.811 . . . . 0.0 110.936 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 25.2 tttp -97.63 -19.54 18.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.496 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.2 OUTLIER -58.57 110.31 2.51 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.287 179.966 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 151.02 38.86 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.009 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 52.3 mtt180 63.6 95.29 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -171.76 177.75 44.39 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.547 1.154 . . . . 0.0 111.002 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 174.92 50.11 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.06 -2.475 . . . . 0.0 110.994 0.008 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 62.01 165.7 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.5 -152.66 8.0 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 178.69 6.89 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.49 1.784 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.25 149.71 0.1 OUTLIER Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.57 1.169 . . . . 0.0 110.306 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 159.3 41.76 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.55 1.816 . . . . 0.0 110.967 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pm0 -174.24 53.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.523 1.139 . . . . 0.0 110.301 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.8 t -60.39 144.79 50.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.436 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.7 p -113.08 139.1 48.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.517 1.136 . . . . 0.0 109.977 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.0 mt 65.78 131.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.237 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.6 tp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.952 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 0.481 " C3'" H5'' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.96 2 C5'-C4'-O4' 143.291 24.351 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.481 H5'' " C3'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.505 -1.848 3 C1'-O4'-C4' 116.648 7.831 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.955 1 O4'-C4'-C3' 90.547 -10.68 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.496 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.006 2 C1'-O4'-C4' 117.244 8.493 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.522 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.891 1 O4'-C4'-C3' 90.331 -10.835 . 0.098 3g . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.712 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.97 1 O4'-C4'-C3' 91.093 -10.291 . 0.062 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 O4'-C4'-C3' 92.399 -9.358 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 48.8 p -132.12 134.3 45.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.439 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.446 HG12 ' O ' ' A' ' 3' ' ' VAL . 70.4 t -132.78 73.96 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.5 m -56.21 153.01 2.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.437 1.085 . . . . 0.0 109.195 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.1 m -41.05 111.79 0.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.955 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 178.27 92.5 0.08 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.94 165.7 20.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.423 0.719 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -135.36 159.23 42.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -51.72 -58.08 7.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.349 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -52.13 149.01 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.06 126.39 53.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.86 168.45 12.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.25 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -92.28 -142.5 11.18 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.526 1.141 . . . . 0.0 111.039 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.27 -94.42 0.14 Allowed Glycine 0 CA--C 1.529 0.95 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 56.79 99.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 0.739 . . . . 0.0 110.281 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.5 mtm180 -105.63 88.13 2.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 110.312 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.8 ttt180 -175.21 101.48 0.08 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 20' ' ' GLN . 25.6 mtm105 -112.76 59.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.446 ' OG ' ' N ' ' A' ' 20' ' ' GLN . 95.6 p 38.2 -97.16 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.117 . . . . 0.0 109.962 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 23.3 mt-30 -146.08 44.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.805 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.55 99.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.414 1.071 . . . . 0.0 109.299 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -69.97 152.18 44.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.49 -8.15 17.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p30 -135.79 28.57 3.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.426 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.0 tt0 -118.72 130.58 55.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.3 t -59.96 131.62 51.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 108.341 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.805 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -100.81 30.6 3.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.2 t80 -127.06 -62.87 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 110.995 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.506 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.4 p -93.5 -19.06 21.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.305 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.454 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.37 26.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.506 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.6 mt-10 -100.08 123.98 44.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.426 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -81.87 137.34 35.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.36 -32.35 3.24 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.532 1.145 . . . . 0.0 111.058 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 24.6 p-80 -132.26 164.87 25.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 0.736 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m95 -98.97 158.49 15.61 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.421 ' O ' ' CD ' ' A' ' 42' ' ' LYS . . . -59.45 -34.62 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.5 -11.29 42.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.15 28.87 4.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.8 t -65.9 129.71 94.32 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 1.09 8.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.538 1.809 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -104.86 -17.02 14.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.475 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 13.4 mtpt -60.93 153.39 65.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.594 1.184 . . . . 0.0 109.339 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 58.27 4.85 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 0.0 111.05 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.0 mtm-85 55.3 81.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.411 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -100.31 178.7 29.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.908 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.9 -47.79 0.3 Allowed 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 121.024 -2.49 . . . . 0.0 111.052 -0.08 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 39.25 87.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 133.78 97.23 0.6 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.489 1.118 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -170.33 0.77 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.4 ttt85 -118.35 94.69 47.5 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.323 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -46.83 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.495 1.787 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -124.13 167.97 13.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 110.257 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.0 t -72.4 124.41 25.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 56.9 p -120.98 107.06 12.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.472 1.107 . . . . 0.0 109.985 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 68.25 127.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.221 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 0.639 " H2'" ' C6 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.015 2 C5'-C4'-O4' 153.209 31.435 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.639 ' C6 ' " H2'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 90.687 -10.581 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 O4'-C4'-C3' 92.117 -9.559 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.475 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.964 2 C1'-O4'-C4' 117.047 8.274 . 0.193 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.024 1 O4'-C4'-C3' 90.587 -10.652 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.446 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.98 1 C1'-O4'-C4' 113.513 4.348 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 O4'-C4'-C3' 91.807 -9.781 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.0 p -137.96 138.23 38.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.142 . . . . 0.0 110.451 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.503 HG23 ' O ' ' A' ' 3' ' ' VAL . 26.8 m -142.2 103.83 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 27.2 m -122.64 147.56 26.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 m -168.44 141.75 3.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -152.24 134.13 4.41 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.429 1.081 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 pm0 -109.48 167.74 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 0.798 . . . . 0.0 110.283 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -96.14 123.19 39.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -171.36 144.59 2.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -137.32 121.95 18.54 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.433 ' NH2' ' OP1' ' B' ' 506' ' ' ' U' . 2.4 mtt180 -73.68 -57.88 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 54.59 96.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.14 157.1 21.85 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 131.48 93.03 0.59 Allowed Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -154.21 141.66 19.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 0.722 . . . . 0.0 110.31 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -135.18 131.62 36.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.263 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.55 59.93 2.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 0.0 110.268 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.3 mtm105 51.09 51.58 16.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.28 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -43.97 102.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.447 1.092 . . . . 0.0 109.954 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 38.55 51.95 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.48 87.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.418 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.2 OUTLIER -54.74 149.64 10.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.243 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.7 mmm180 -67.49 -7.44 25.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.7 p30 -126.48 25.58 6.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.416 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 9.0 tt0 -115.56 119.88 37.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -57.88 134.03 55.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.353 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.57 31.66 3.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.5 t80 -128.73 -63.3 0.98 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.624 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -91.61 -32.63 15.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 108.302 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.624 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 98.48 28.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.233 179.943 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.471 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -109.54 129.01 55.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 110.309 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 122.67 -27.58 5.94 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.556 1.16 . . . . 0.0 111.081 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.557 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 28.8 p-80 -136.02 161.34 35.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 0.729 . . . . 0.0 109.575 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -95.92 158.29 15.51 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.29 -34.5 72.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.2 mptt -65.67 -11.84 48.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.357 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.62 27.54 4.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.0 t -65.65 132.3 94.92 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 0.92 8.33 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.564 1.823 . . . . 0.0 110.982 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.29 -20.01 17.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.117 . . . . 0.0 109.345 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.436 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 11.8 mtmt -73.49 114.06 28.26 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 104.23 1.87 Allowed 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.513 1.796 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.2 ptt85 -101.69 120.49 40.42 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.432 1.082 . . . . 0.0 110.253 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -145.25 176.18 24.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.451 1.094 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -40.51 1.19 Allowed 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.998 -2.501 . . . . 0.0 111.001 0.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -177.33 100.12 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 126.44 -145.13 15.56 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.512 1.133 . . . . 0.0 111.032 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 134.98 18.32 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 110.94 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.88 148.84 35.42 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.326 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 -51.57 0.12 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.485 1.782 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -174.19 163.03 3.8 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.433 1.083 . . . . 0.0 110.306 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.535 HG23 ' O ' ' A' ' 53' ' ' THR . 7.5 t -141.18 64.07 1.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -169.28 139.34 2.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.988 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -82.12 -63.01 1.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.107 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.825 31.03 2 O4'-C4'-C3' 78.993 -18.934 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 007 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.4 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 O4'-C4'-C3' 92.804 -9.068 . 0.075 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.505 -1.818 1 O4'-C4'-C3' 90.337 -10.831 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.436 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 117.267 8.519 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.537 ' C2 ' " O5'" ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.978 0 C3'-C2'-O2' 102.682 -3.661 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.418 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.502 -2.054 2 C1'-O4'-C4' 116.893 8.103 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.957 2 O4'-C4'-C3' 91.537 -9.974 . 0.241 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.4 m -152.58 100.15 2.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 0.0 110.378 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.9 p -145.94 125.34 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.469 HG13 ' O ' ' A' ' 4' ' ' VAL . 8.8 p -174.02 114.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.273 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 61.8 p -141.28 123.42 15.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.943 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -78.6 -160.64 17.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -162.13 119.85 2.17 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.447 0.734 . . . . 0.0 110.364 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.3 155.84 35.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -138.43 95.5 3.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -140.71 149.97 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.02 164.51 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.342 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -136.5 110.02 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.252 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -157.87 109.38 0.4 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.451 1.094 . . . . 0.0 110.999 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 69.77 169.7 7.33 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -177.53 138.97 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -137.35 145.89 43.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 110.317 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 26.7 mtt-85 -54.05 132.08 41.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 110.297 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -122.29 55.43 1.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.01 -151.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.3 mp0 -90.11 37.31 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.261 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.777 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -60.73 83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 20' ' ' GLN . 0.4 OUTLIER -62.22 162.66 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.97 -7.92 19.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -130.57 29.17 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.358 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.499 ' O ' HD21 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -118.0 126.25 51.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.3 t -57.39 131.73 50.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 108.276 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.777 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -100.08 32.33 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.912 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.617 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 19.2 t80 -128.52 -63.08 1.0 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.564 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -94.92 -25.3 16.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.67 25.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.324 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.9 mm-40 -93.62 123.85 37.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -82.47 124.52 30.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.38 -47.97 0.88 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.472 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.7 p-80 -113.51 163.86 14.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 0.785 . . . . 0.0 109.558 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -98.12 160.21 14.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 107.967 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.97 -37.69 77.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.38 -10.41 43.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.346 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.98 27.02 5.19 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.262 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.472 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.9 t -72.48 131.78 84.36 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 108.276 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 1.05 8.2 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.548 1.815 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 tttp -92.16 -20.71 20.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.474 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 2.3 mtmt -61.27 111.25 3.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 173.56 14.3 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.558 1.82 . . . . 0.0 110.955 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -50.71 124.16 10.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.255 -179.91 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 157.71 -178.85 33.83 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 169.88 73.34 Favored 'Cis proline' 0 C--N 1.36 1.184 0 C-N-CA 121.017 -2.493 . . . . 0.0 111.026 0.019 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -133.95 85.6 2.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 110.248 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 170.59 97.32 0.11 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.499 1.124 . . . . 0.0 111.042 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 58.44 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.545 1.813 . . . . 0.0 111.057 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.92 131.32 0.03 OUTLIER Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.302 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -43.77 0.37 Allowed 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.544 1.812 . . . . 0.0 110.988 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 47.84 93.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.426 1.079 . . . . 0.0 110.212 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.865 ' O ' HD23 ' A' ' 55' ' ' LEU . 28.4 m -60.26 105.03 0.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.433 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.05 87.96 1.39 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 109.985 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.865 HD23 ' O ' ' A' ' 53' ' ' THR . 0.5 OUTLIER -105.48 92.47 4.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 0.414 ' N4 ' ' H41' ' B' ' 507' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 91.596 -9.931 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.558 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.935 2 C1'-O4'-C4' 116.933 8.148 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.617 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 O4'-C4'-C3' 90.962 -10.384 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.474 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.82 2 C1'-O4'-C4' 117.252 8.502 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.865 1 O4'-C4'-C3' 90.494 -10.718 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.017 2 O4'-C4'-C3' 91.436 -10.046 . 0.063 1m . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.983 2 C1'-O4'-C4' 116.181 7.312 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' THR . . . . . 0.473 ' O ' HG23 ' A' ' 3' ' ' VAL . 7.0 t -174.2 122.51 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.434 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.473 HG23 ' O ' ' A' ' 2' ' ' THR . 53.0 t -155.13 150.79 11.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -164.57 158.8 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.206 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.9 t -161.45 154.97 21.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.062 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -170.66 123.78 1.08 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.583 1.177 . . . . 0.0 110.972 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.6 pt20 -65.73 151.18 47.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 0.78 . . . . 0.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.8 mmtt -136.37 135.51 38.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -157.62 166.91 31.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.303 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 49.9 m-20 -136.41 -58.32 0.74 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 55.72 104.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.302 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.5 tt0 -111.61 -60.57 1.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.282 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.87 172.62 27.79 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.996 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -118.83 52.68 0.7 Allowed Glycine 0 CA--C 1.53 0.969 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -175.77 139.16 0.39 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 0.765 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -169.55 85.27 0.14 Allowed 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.506 1.128 . . . . 0.0 110.341 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.411 ' O ' ' C ' ' A' ' 18' ' ' ARG . 16.7 ttt180 -162.84 62.47 0.2 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.569 1.168 . . . . 0.0 110.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.448 ' O ' ' N ' ' A' ' 20' ' ' GLN . 1.8 ptt85 38.41 37.85 0.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 19.7 t 43.54 -95.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.972 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ARG . 1.3 tp60 -145.31 52.74 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.4 110.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.447 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -81.7 142.44 32.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.289 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -9.41 17.93 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.43 1.081 . . . . 0.0 110.345 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -126.06 31.66 5.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.88 175.85 5.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.1 t -109.81 131.77 54.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 108.293 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.46 29.38 4.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.487 ' O ' ' N1 ' ' B' ' 506' ' ' ' U' . 33.2 t80 -126.48 -65.33 0.98 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.113 . . . . 0.0 110.977 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.581 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.86 -12.82 32.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.488 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 79.55 23.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.581 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.5 mm-40 -81.53 -175.38 5.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 22.8 tttt -141.18 124.1 16.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.83 -44.63 1.19 Allowed Glycine 0 CA--C 1.532 1.11 0 O-C-N 124.489 1.118 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.568 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.4 p-80 -110.9 164.71 12.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 0.794 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m95 -98.44 159.21 15.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 107.978 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.459 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.23 -36.07 74.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -66.89 -10.37 47.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -129.13 21.79 5.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.568 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.2 t -62.37 131.14 93.71 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.442 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.96 0.53 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.584 1.834 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -95.25 -20.87 18.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.401 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 6.4 mtmt -69.71 113.48 17.55 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.01 7.82 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.71 122.7 20.32 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.48 1.112 . . . . 0.0 110.341 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.38 177.23 48.23 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.549 1.155 . . . . 0.0 110.999 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 -48.5 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 121.04 -2.483 . . . . 0.0 110.968 -0.12 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 48' ' ' GLY . 0.0 OUTLIER -142.29 145.79 34.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 48' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 47' ' ' ARG . . . -37.56 98.44 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.566 1.167 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 124.87 8.94 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.465 1.771 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -146.93 134.18 10.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 158.16 42.28 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 110.996 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 72.0 mt-30 41.31 70.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.463 ' O ' HG22 ' A' ' 53' ' ' THR . 1.8 m -143.19 81.2 1.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.425 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.2 m -157.16 145.14 19.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 109.995 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -143.38 -62.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 109.432 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 6.5 tt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.259 179.977 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.164 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.846 32.736 3 C5'-C4'-O4' 137.266 20.047 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 4 3 . 1 . 009 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.521 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.926 3 O4'-C4'-C3' 94.094 -8.147 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.521 ' C5 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.002 1 O4'-C4'-C3' 90.02 -11.057 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.401 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 C1'-O4'-C4' 117.057 8.285 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.954 3 O4'-C4'-C3' 92.525 -9.268 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.459 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 3 O4'-C4'-C3' 93.954 -8.247 . 0.21 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.095 -10.289 . 0.148 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 13.5 t -145.79 121.17 10.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.8 p -116.36 163.44 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -137.57 158.85 34.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.161 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -174.03 134.31 0.45 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.45 -76.21 0.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -176.49 139.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 0.729 . . . . 0.0 110.315 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -167.86 113.11 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -178.33 159.96 1.27 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 110.348 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 59.83 154.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 179.31 102.15 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.113 . . . . 0.0 110.257 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -134.17 147.89 50.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -156.61 64.06 0.32 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 0.0 111.053 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 123.24 122.91 2.78 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -86.37 127.64 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 0.77 . . . . 0.0 110.337 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 12.1 mtt-85 -54.64 164.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 96.36 6.72 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.593 ' HG2' HD12 ' A' ' 21' ' ' LEU . 22.1 mtm180 49.65 40.05 18.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -36.69 -70.09 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.386 1.054 . . . . 0.0 109.963 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' O ' ' NE2' ' A' ' 25' ' ' GLN . 10.8 tt0 -107.55 49.6 0.8 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.47 1.106 . . . . 0.0 110.29 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.593 HD12 ' HG2' ' A' ' 18' ' ' ARG . 1.4 tm? -136.36 99.98 4.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 8.6 m-20 -86.4 171.98 10.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.399 1.062 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -69.33 -3.24 13.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -131.63 23.94 4.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.463 ' HB3' HD22 ' A' ' 21' ' ' LEU . 2.9 tt0 -117.87 143.28 46.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -71.11 129.1 38.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 108.313 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.27 33.22 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.616 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 19.2 t80 -129.89 -63.49 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 110.913 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.507 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.0 p -93.7 -19.49 21.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.07 . . . . 0.0 108.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 85.75 25.56 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 52.1 mt-10 -98.4 129.29 45.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -85.63 139.57 31.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.3 -39.56 1.98 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.083 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.9 p-80 -124.11 163.46 21.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 0.74 . . . . 0.0 109.643 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -98.64 161.65 13.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 108.001 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.42 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.8 -36.21 74.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.384 1.052 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -13.45 57.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.44 1.087 . . . . 0.0 109.318 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -129.36 29.28 5.13 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.573 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.6 t -67.97 125.43 91.41 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.437 1.085 . . . . 0.0 108.29 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.526 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 0.24 9.15 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.49 1.784 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.78 -15.67 14.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.622 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 31.5 mttt -54.69 152.27 13.17 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.2 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -47.47 0.2 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.457 1.767 . . . . 0.0 111.006 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 3.8 ptp180 -137.52 148.18 45.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 150.41 176.05 23.04 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.515 1.134 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -48.61 0.26 Allowed 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.079 -2.467 . . . . 0.0 111.021 -0.155 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ARG . . . . . 0.411 ' NH1' ' HG3' ' A' ' 51' ' ' PRO . 0.0 OUTLIER -121.05 113.28 19.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -48.56 155.85 1.39 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 111.9 3.43 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.445 1.761 . . . . 0.0 111.045 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 49.12 93.34 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.415 1.072 . . . . 0.0 110.265 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.411 ' HG3' ' NH1' ' A' ' 47' ' ' ARG . 18.3 Cg_endo -75.03 -51.66 0.12 Allowed 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.461 1.769 . . . . 0.0 110.994 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 58.38 72.37 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.306 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.8 p -128.49 -56.33 1.23 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.42 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 59.62 153.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.553 1.158 . . . . 0.0 110.044 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.93 131.0 57.03 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.199 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.893 36.702 2 C1'-O4'-C4' 91.48 -20.133 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 010 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.499 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.505 -1.837 2 O4'-C4'-C3' 93.923 -8.269 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.616 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.933 1 O4'-C4'-C3' 90.497 -10.717 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.622 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 C1'-O4'-C4' 117.248 8.497 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.004 2 O4'-C4'-C3' 91.409 -10.065 . 0.305 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.465 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 O4'-C4'-C3' 92.301 -9.428 . 0.128 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.957 2 O4'-C4'-C3' 91.359 -10.101 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 7.4 m -131.49 112.92 13.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 110.426 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.0 p -60.39 133.59 25.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.508 HG23 ' O ' ' A' ' 4' ' ' VAL . 35.7 m -121.21 66.07 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.323 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -141.05 154.95 46.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.978 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 166.81 171.85 33.39 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 0.0 111.002 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.6 pt20 -169.02 170.39 8.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.604 0.826 . . . . 0.0 110.266 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.37 138.33 36.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -142.63 122.85 13.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -116.74 159.28 22.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -127.9 165.93 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -103.42 166.88 10.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.143 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -114.46 -117.94 3.28 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.506 1.129 . . . . 0.0 110.921 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 62.84 141.02 0.01 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -162.33 119.24 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 0.762 . . . . 0.0 110.213 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -127.78 142.42 51.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 110.253 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' ARG . . . . . 0.468 ' O ' ' CB ' ' A' ' 18' ' ' ARG . 2.9 ppt_? -53.02 -37.94 61.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.737 ' HG2' HD12 ' A' ' 21' ' ' LEU . 15.2 mtm180 159.98 79.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.261 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -38.07 96.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.059 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' ARG . 17.0 pt20 36.58 57.43 1.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.737 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -102.94 83.53 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 3.3 t0 -59.17 159.96 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.433 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 3.6 tpt180 -66.81 -7.53 22.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.365 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -133.19 25.87 4.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.479 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.5 OUTLIER -112.13 124.5 52.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.925 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.3 t -55.84 131.13 46.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.427 1.08 . . . . 0.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.476 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -99.58 32.48 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.579 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.3 t80 -128.86 -62.96 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -94.2 -22.15 18.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 108.375 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.08 24.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.597 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -93.72 127.86 39.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 0.0 110.305 179.951 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 6.5 tttt -89.09 124.33 34.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.41 -37.95 1.69 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.597 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.0 p-80 -122.83 155.86 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 0.745 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.28 159.39 17.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 107.957 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.517 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.73 -33.11 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -10.21 47.73 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.561 1.163 . . . . 0.0 109.366 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.7 24.2 5.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.403 ' SG ' ' HD2' ' A' ' 40' ' ' PRO . 35.2 t -69.49 132.44 89.44 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 108.329 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.403 ' HD2' ' SG ' ' A' ' 39' ' ' CYS . 18.6 Cg_endo -74.97 0.79 8.47 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.489 1.784 . . . . 0.0 111.057 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -100.3 -18.63 16.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.347 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.513 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 13.0 mtpt -66.75 112.87 10.71 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 178.44 7.27 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.401 1.737 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.55 79.39 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.337 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -100.8 177.95 28.23 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 133.02 29.54 Favored 'Cis proline' 0 C--N 1.361 1.213 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.043 0.015 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -120.97 133.96 55.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.275 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 161.16 96.7 0.11 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.46 1.1 . . . . 0.0 110.984 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 127.68 10.91 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.521 1.8 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.21 149.46 42.07 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 176.93 9.24 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.481 1.779 . . . . 0.0 110.978 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.1 tp60 -117.79 100.99 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.3 m -139.22 98.56 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.42 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 76.6 p -125.29 119.06 27.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 110.046 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.72 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.113 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.225 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.846 32.738 2 C5'-C4'-O4' 144.229 25.021 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 4 3 . 1 . 011 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.545 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.881 3 O4'-C4'-C3' 93.73 -8.407 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.579 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.054 1 O4'-C4'-C3' 90.915 -10.418 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.513 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.902 2 C1'-O4'-C4' 117.192 8.435 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.45 ' OP1' ' N3 ' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.925 0 C3'-C2'-O2' 102.736 -3.643 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.517 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 O4'-C4'-C3' 92.209 -9.493 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . 0.444 " O5'" ' C2 ' ' B' ' 510' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.97 0 C3'-C2'-O2' 102.702 -3.654 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 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 -0.348 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.8 t -166.05 144.76 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.401 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.9 p -143.3 139.33 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.269 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.8 p -132.06 146.72 32.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.322 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 26.0 t -129.32 146.06 51.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.975 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.24 158.83 22.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.492 1.12 . . . . 0.0 111.069 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -178.85 124.94 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.779 . . . . 0.0 110.368 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -157.97 146.28 18.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.63 106.73 3.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -98.65 143.46 29.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mtt85 -107.9 103.09 12.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -50.26 147.76 4.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 138.03 -100.08 0.29 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 0.0 111.06 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -93.12 -67.36 1.08 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 46.93 72.68 0.22 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 0.776 . . . . 0.0 110.306 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.61 168.62 13.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.336 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -112.03 105.29 13.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.088 . . . . 0.0 110.311 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.417 ' O ' ' C ' ' A' ' 19' ' ' SER . 91.3 mtt180 -132.01 53.1 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.417 ' C ' ' O ' ' A' ' 18' ' ' ARG . 1.1 t 38.15 -147.8 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.02 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -95.21 39.98 1.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.277 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.496 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.2 OUTLIER -63.33 87.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.605 1.19 . . . . 0.0 109.313 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 16.0 m-20 -67.52 160.48 27.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.407 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 3.4 tpt180 -67.48 -5.75 16.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 70.0 m-20 -133.16 26.34 4.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.462 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -104.45 -177.25 3.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.4 t -122.76 127.96 49.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.496 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -95.53 32.61 1.76 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.473 1.108 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.538 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 16.2 t80 -129.25 -63.68 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.081 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.519 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -98.22 -7.67 28.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.095 . . . . 0.0 108.313 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.473 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 73.2 23.93 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.371 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.519 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 28.7 tt0 -86.57 166.29 15.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -124.73 130.21 51.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.52 -23.93 5.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.499 1.125 . . . . 0.0 111.019 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 32.1 p-80 -134.81 166.36 23.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 0.787 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -100.95 159.2 15.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 107.993 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.45 -40.07 77.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.26 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -14.83 37.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -126.32 27.79 6.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.395 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.555 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.7 t -68.82 132.51 90.64 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.518 1.136 . . . . 0.0 108.296 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.04 1.47 7.72 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.505 1.792 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.26 -19.05 15.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.467 ' HG2' ' CZ ' ' A' ' 28' ' ' TYR . 0.7 OUTLIER -67.13 152.96 95.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 102.51 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.492 1.785 . . . . 0.0 110.993 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.7 mmt85 -104.0 76.84 1.39 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.31 176.75 14.52 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 156.29 99.92 Favored 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 121.052 -2.478 . . . . 0.0 110.991 -0.075 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 72.09 97.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -38.81 99.3 0.01 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.552 1.157 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.47 4.29 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.488 1.783 . . . . 0.0 111.0 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' ARG . . . . . 0.456 ' CG ' ' HD2' ' A' ' 51' ' ' PRO . 12.0 ttp180 -46.75 139.98 6.23 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 110.213 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HD2' ' CG ' ' A' ' 50' ' ' ARG . 18.5 Cg_endo -74.98 154.76 42.8 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.452 1.764 . . . . 0.0 111.087 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -101.75 170.53 8.1 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.1 t -84.9 135.1 34.21 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 110.361 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.7 m -95.54 101.34 13.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.983 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -103.64 -63.49 1.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.288 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.182 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.828 31.259 2 C5'-C4'-O4' 144.517 25.227 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 012 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.546 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.884 3 O4'-C4'-C3' 93.873 -8.305 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.546 ' C5 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.964 1 O4'-C4'-C3' 89.988 -11.08 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 C1'-O4'-C4' 117.198 8.442 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.449 ' OP1' ' N3 ' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.505 -1.848 0 C3'-C2'-O2' 102.707 -3.653 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.418 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 116.888 8.098 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 O4'-C4'-C3' 92.016 -9.632 . 0.743 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 63.3 p -124.53 72.71 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.354 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.9 p -172.36 136.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 74.4 t -134.36 101.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.7 p -122.82 150.51 42.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -153.43 71.69 0.28 Allowed Glycine 0 CA--C 1.531 1.093 0 O-C-N 124.56 1.163 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -152.51 104.28 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.315 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -116.78 73.54 0.87 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -146.69 104.22 3.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -161.72 157.41 24.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.02 98.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -176.17 150.19 0.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 110.295 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 166.19 130.31 1.14 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.579 1.174 . . . . 0.0 110.929 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.87 56.06 0.37 Allowed Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLU . . . . . 0.422 ' OE1' ' N3 ' ' B' ' 508' ' ' ' C' . 1.2 mt-10 -167.14 171.54 10.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.518 0.775 . . . . 0.0 110.399 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -74.15 -55.47 6.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.122 . . . . 0.0 110.273 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.68 85.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.655 ' HG2' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER 42.2 69.96 0.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 110.274 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.29 96.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.007 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 13.9 mt-30 38.8 51.97 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.694 HD13 ' O ' ' A' ' 21' ' ' LEU . 1.3 tm? -106.98 87.19 2.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 109.359 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.3 OUTLIER -49.83 149.03 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.398 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.5 mmm180 -67.9 -6.31 21.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.7 t0 -131.23 24.78 4.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.233 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.452 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 46.0 tt0 -118.72 137.2 53.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.396 1.06 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -59.53 131.06 49.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 108.298 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.41 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -101.06 30.92 3.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.36 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 22.2 t80 -126.45 -62.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -93.7 -25.44 17.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.492 1.12 . . . . 0.0 108.31 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 92.18 26.98 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.85 110.85 22.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.354 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.452 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 11.6 pttt -70.12 123.8 22.5 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.595 1.184 . . . . 0.0 109.314 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.62 -56.47 0.61 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.432 1.082 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.504 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.1 p-80 -105.48 155.75 18.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.493 0.761 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -88.96 160.56 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 107.984 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.492 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -60.57 -32.82 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.58 -8.67 43.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -130.15 20.16 5.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.504 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -62.23 125.02 84.63 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.272 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 0.41 8.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.528 1.804 . . . . 0.0 111.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -110.09 14.57 22.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.184 -179.899 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.449 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.6 OUTLIER -105.02 105.19 50.56 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -175.08 2.18 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.521 1.8 . . . . 0.0 111.068 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 59.19 153.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 163.64 176.36 35.49 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.25 39.83 Favored 'Cis proline' 0 C--N 1.36 1.183 0 C-N-CA 121.007 -2.497 . . . . 0.0 111.055 -0.048 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.1 mpp_? -51.53 147.26 6.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 110.306 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 163.38 96.76 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 125.68 9.49 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.448 1.762 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.2 mtm-85 -83.94 133.71 45.37 Favored Pre-proline 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 71.31 5.0 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.482 1.78 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.83 113.35 12.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.247 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.6 m -48.39 125.6 9.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.423 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.75 145.08 28.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.991 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 10.3 mt -62.01 169.08 2.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.24 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 pp . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.957 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 1 O4'--C4' 1.508 4.589 1 C5'-C4'-O4' 143.882 24.773 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 013 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.536 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.974 3 O4'-C4'-C3' 93.718 -8.416 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.967 1 O4'-C4'-C3' 90.792 -10.506 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.449 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.011 2 C1'-O4'-C4' 117.261 8.512 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.475 ' C2 ' " O5'" ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.025 0 C3'-C2'-O2' 102.686 -3.66 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.566 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 C1'-O4'-C4' 117.211 8.456 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.567 -9.952 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 35.7 p -126.0 67.93 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.372 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.776 HG12 HG23 ' A' ' 4' ' ' VAL . 78.3 t 63.9 148.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.776 HG23 HG12 ' A' ' 3' ' ' VAL . 73.1 t 63.81 105.5 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -170.16 88.9 0.15 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.03 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -132.43 87.19 0.28 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -135.31 135.28 40.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 0.733 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.17 141.47 28.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.545 1.153 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -141.47 100.44 3.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 110.298 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -175.66 115.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -135.56 160.55 38.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.303 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -147.62 142.47 26.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 0.0 110.328 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 171.83 75.7 0.04 OUTLIER Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.576 1.173 . . . . 0.0 110.959 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 173.87 -137.08 3.86 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.047 -0.821 . . . . 0.0 111.047 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -141.21 115.12 9.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.763 . . . . 0.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.99 94.44 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.598 1.186 . . . . 0.0 110.299 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.02 118.98 32.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.104 . . . . 0.0 110.341 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.402 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 45.4 mtm-85 -79.44 55.14 1.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 43.8 56.07 4.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.57 1.169 . . . . 0.0 110.04 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 38.84 45.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.279 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.69 HD11 ' C2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -85.41 86.68 7.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.8 OUTLIER -41.51 145.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.951 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.09 -6.85 19.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.412 1.07 . . . . 0.0 110.314 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -131.24 27.3 4.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.228 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.483 ' O ' HD21 ' A' ' 21' ' ' LEU . 33.4 tt0 -118.17 130.66 56.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.269 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.4 t -57.21 131.46 50.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.16 30.76 3.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.2 t80 -126.07 -62.03 1.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.063 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -94.55 -23.76 17.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 108.34 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.47 25.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.238 179.908 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.52 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.47 125.25 39.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.33 127.45 33.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.55 -52.57 0.77 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.575 1.172 . . . . 0.0 110.954 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.5 p-80 -108.65 156.03 20.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 0.788 . . . . 0.0 109.592 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -90.15 161.27 15.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.05 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.462 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -60.05 -33.22 71.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.358 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -67.25 -10.1 47.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.25 25.38 5.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.447 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -68.42 126.45 92.72 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 108.28 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 0.39 8.98 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.449 1.762 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.98 -18.84 17.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.47 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 4.9 mmtt -42.9 153.51 0.33 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 108.71 2.78 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.388 1.731 . . . . 0.0 110.985 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -120.62 86.4 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.259 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 66.59 175.94 7.1 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 146.26 86.19 Favored 'Cis proline' 0 C--N 1.36 1.145 0 C-N-CA 121.014 -2.494 . . . . 0.0 111.028 -0.036 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.7 107.54 2.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.53 158.05 24.32 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.467 1.105 . . . . 0.0 111.013 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 143.05 28.69 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.484 1.781 . . . . 0.0 110.956 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 9.3 ptt-85 -48.66 148.51 3.57 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.538 1.148 . . . . 0.0 110.228 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 78.98 2.77 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.492 1.785 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -146.26 82.94 1.61 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 69.2 p -119.65 173.55 6.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.2 t 59.14 105.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.1 mp -109.74 -63.98 1.31 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.7 mp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 -179.979 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.223 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.767 26.188 3 O4'-C4'-C3' 79.547 -18.538 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 014 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.409 ' C6 ' ' C6 ' ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.926 3 O4'-C4'-C3' 93.803 -8.355 . 0.029 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.604 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 O4'-C4'-C3' 90.248 -10.895 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.47 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.351 8.613 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.486 " H3'" " C5'" ' B' ' 509' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.504 -1.953 2 O4'-C4'-C3' 91.28 -10.157 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.69 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.898 2 C1'-O4'-C4' 117.25 8.5 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 O4'-C4'-C3' 92.495 -9.29 . 0.01 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.7 m -154.73 146.17 23.06 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.4 1.063 . . . . 0.0 110.356 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 66.6 t -96.11 146.36 7.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.5 m -130.41 147.34 33.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.318 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 73.6 m -141.81 161.74 37.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.943 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -89.35 -153.3 27.53 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.0 pt20 -174.72 122.43 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 0.795 . . . . 0.0 110.315 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.2 tttt -62.53 142.09 58.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -114.56 161.23 18.32 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.2 p-10 -158.38 159.14 35.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.45 108.74 7.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.323 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -150.05 97.3 2.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.24 127.75 8.37 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.19 115.66 2.12 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -90.64 76.15 6.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 110.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.18 123.37 40.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.351 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 ptt180 -130.06 51.54 2.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 89.8 mtm-85 -100.82 60.29 0.95 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.524 1.14 . . . . 0.0 110.341 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.7 m 38.71 -150.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.045 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -91.66 31.28 1.21 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.653 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -60.66 94.79 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.313 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.463 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 1.8 t70 -62.02 148.27 44.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.11 -9.41 30.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -127.99 27.24 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -110.16 -177.14 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 1.155 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.6 t -116.97 139.41 50.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.653 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -106.25 31.33 5.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.607 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 23.6 t80 -128.87 -62.68 1.0 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.974 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.554 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 30.0 p -96.43 -22.33 17.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 108.292 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.77 23.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.554 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.9 mm-40 -78.25 -179.1 6.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.314 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.0 ttpt -137.92 118.47 13.91 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.98 -44.75 1.16 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.578 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.8 p-80 -107.26 157.08 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.54 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -92.6 168.87 10.94 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.729 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -56.23 -47.49 78.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.1 mmtt -66.0 -10.35 38.83 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.432 1.083 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -116.84 14.2 15.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.578 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.8 t -68.81 120.2 74.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 0.0 108.276 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -0.04 9.49 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.44 1.758 . . . . 0.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.94 -15.16 30.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.59 1.181 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.413 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 0.3 OUTLIER -105.49 153.58 39.69 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 44' ' ' ARG . 18.2 Cg_endo -75.04 167.63 26.58 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.504 1.792 . . . . 0.0 111.012 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER -38.78 143.69 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -164.89 -178.51 38.27 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.118 . . . . 0.0 111.035 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -179.81 27.93 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.997 -2.501 . . . . 0.0 111.058 -0.097 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 42.77 89.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.347 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -116.64 107.52 1.63 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.517 1.135 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 174.06 13.44 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.493 1.786 . . . . 0.0 110.947 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 88.3 mtt-85 -113.79 149.23 41.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 171.5 18.2 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.461 1.769 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -89.28 59.48 4.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.445 ' O ' HG22 ' A' ' 53' ' ' THR . 20.6 m -124.33 63.76 1.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 55' ' ' LEU . 30.7 t -90.91 -48.63 6.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 54' ' ' SER . 0.6 OUTLIER 37.85 62.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 0.5 ' C4 ' ' C4 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.895 3 C5'-C4'-O4' 140.407 22.291 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.5 ' C4 ' ' C4 ' ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.958 2 C1'-O4'-C4' 117.216 8.462 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.607 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.898 1 O4'-C4'-C3' 90.665 -10.596 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.709 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 O4'-C4'-C3' 94.043 -8.184 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.51 ' H41' HD12 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.914 2 O4'-C4'-C3' 92.756 -9.103 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.729 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.862 1 C1'-O4'-C4' 114.798 5.776 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.017 2 O4'-C4'-C3' 91.688 -9.866 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 70.7 p -142.71 86.72 1.95 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.464 1.102 . . . . 0.0 110.421 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.493 HG13 ' O ' ' A' ' 3' ' ' VAL . 15.0 p -146.95 60.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 p -79.47 128.85 38.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.347 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.5 p -176.44 149.37 0.81 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -113.18 135.8 12.92 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.538 1.149 . . . . 0.0 110.935 -179.908 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mp0 -149.39 151.28 33.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.458 0.74 . . . . 0.0 110.268 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -148.98 167.37 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.3 tp60 -154.63 143.09 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.344 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -147.38 113.19 5.74 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.411 1.07 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.88 80.43 1.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -135.52 112.11 9.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -118.15 174.71 15.4 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -43.98 -91.3 0.01 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -169.52 148.26 3.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 0.781 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 6.2 ttt-85 61.26 102.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 110.256 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.34 159.22 15.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 1.076 . . . . 0.0 110.306 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.489 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 13.8 mtm180 -86.81 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' GLN . 23.3 p 44.65 59.09 3.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.996 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 0.1 OUTLIER 38.56 42.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.503 ' HG ' ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -94.95 101.15 12.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.486 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 1.3 m-20 -81.88 167.31 19.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -69.78 -3.76 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -130.61 20.95 5.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 14.2 tt0 -115.26 150.58 35.97 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.576 1.173 . . . . 0.0 110.275 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.2 t -78.42 130.59 36.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' ALA . . . . . 0.503 ' HB2' ' HG ' ' A' ' 21' ' ' LEU . . . -99.26 32.01 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.586 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.4 t80 -127.43 -62.67 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.604 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.1 p -93.05 -29.24 15.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.153 . . . . 0.0 108.265 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.604 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.53 26.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 12.1 mt-10 -102.77 132.45 48.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.427 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -87.57 140.66 29.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 125.61 -39.24 2.09 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.59 1.181 . . . . 0.0 111.051 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.514 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.9 p-80 -123.91 159.86 28.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.75 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.54 161.57 14.0 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.503 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.88 -34.15 72.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -67.26 -9.52 41.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -130.95 24.12 4.96 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.514 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -66.34 132.02 94.33 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.17 . . . . 0.0 108.394 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 0.7 8.56 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.465 1.771 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -96.11 -20.53 18.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.421 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.6 OUTLIER -67.22 112.83 11.04 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 69.23 5.52 Favored 'Trans proline' 0 C--N 1.359 1.081 0 O-C-N 124.542 1.812 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.84 132.71 41.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.518 1.136 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 149.48 -178.88 26.71 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -53.75 0.15 OUTLIER 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 120.991 -2.504 . . . . 0.0 110.992 0.125 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.97 145.76 34.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.551 1.157 . . . . 0.0 110.34 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.38 -145.64 4.72 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 58.46 4.89 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.518 1.799 . . . . 0.0 110.975 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -154.08 147.52 18.36 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 156.19 42.86 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.522 1.801 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -101.62 68.05 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.445 1.09 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.4 t -49.54 144.85 5.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 110.41 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.31 163.04 36.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.181 . . . . 0.0 110.008 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.86 179.89 7.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 O4'-C4'-C3' 89.817 -11.202 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 O4'-C4'-C3' 93.151 -8.821 . 0.177 1a . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.586 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.084 1 O4'-C4'-C3' 90.574 -10.661 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.421 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.934 2 C1'-O4'-C4' 117.206 8.452 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . 0.536 ' OP1' ' C2 ' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.982 1 C1'-O4'-C4' 113.429 4.254 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.503 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.937 1 O4'-C4'-C3' 90.518 -10.702 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.941 3 O4'-C4'-C3' 91.598 -9.93 . 0.059 &a . 0.0 . . . . . . . . . . 1 1 . 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 -0.302 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.7 t -169.41 141.4 2.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.465 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 28.3 m -132.63 152.46 36.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 34.5 m -148.62 120.07 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.45 137.62 2.87 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.559 1.162 . . . . 0.0 110.006 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -174.25 -175.51 41.91 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.041 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -107.98 162.18 14.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 0.782 . . . . 0.0 110.346 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 6.5 mtmt -149.6 100.29 2.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.8 tp60 -107.77 125.43 51.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -117.59 128.01 54.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.112 . . . . 0.0 109.41 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.3 106.73 17.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -44.7 132.92 6.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.493 1.121 . . . . 0.0 110.341 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.83 -169.82 31.5 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.31 -105.26 0.19 Allowed Glycine 0 CA--C 1.531 1.062 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.56 151.07 42.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 0.776 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 ttp85 -106.38 -57.93 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 7.6 mtp180 -159.73 89.08 0.87 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.259 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -127.03 62.75 1.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -42.29 98.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.007 179.939 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.403 ' C ' ' O ' ' A' ' 19' ' ' SER . 3.6 tt0 38.88 53.35 2.0 Allowed 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.547 ' O ' HD13 ' A' ' 21' ' ' LEU . 1.0 OUTLIER -108.28 85.01 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.317 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 6.5 m-20 -56.35 158.16 4.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.9 mmm180 -68.99 -5.8 23.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -128.69 21.54 5.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.411 1.069 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.498 ' O ' HD21 ' A' ' 21' ' ' LEU . 40.0 tt0 -113.23 129.13 56.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -57.57 130.23 45.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.71 31.93 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.331 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.609 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 21.6 t80 -127.4 -62.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.648 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.8 p -92.79 -33.71 14.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.648 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.1 ttmt 100.04 29.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.189 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.536 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER -105.59 123.91 48.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.78 136.94 36.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.29 -42.97 1.34 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.547 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.5 p-80 -120.34 156.15 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.55 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -91.19 161.37 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 107.987 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.454 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.67 -33.97 72.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.437 ' O ' ' NH2' ' A' ' 47' ' ' ARG . 7.0 mttp -65.98 -12.15 52.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.312 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -129.71 27.11 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.362 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.547 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.0 t -66.89 125.4 90.75 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.467 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.09 0.64 8.7 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.463 1.77 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.74 -18.13 16.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.596 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 9.4 mttt -60.6 153.4 61.98 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.6 5.73 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.497 1.788 . . . . 0.0 110.945 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.57 123.92 7.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 110.29 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 51.77 179.27 0.05 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.442 1.089 . . . . 0.0 110.94 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 0.13 16.59 Favored 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 121.051 -2.479 . . . . 0.0 110.983 -0.069 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ARG . . . . . 0.437 ' NH2' ' O ' ' A' ' 37' ' ' LYS . 2.7 tpt180 73.81 85.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.175 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 153.35 98.07 0.16 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.533 1.145 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -75.02 69.79 5.48 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.503 1.791 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.08 123.82 0.02 OUTLIER Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.259 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.1 5.62 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 110.981 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.18 96.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 110.346 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.2 m -63.67 96.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.34 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 94.6 p -90.02 136.36 33.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.078 . . . . 0.0 109.993 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.2 pt? -160.18 159.67 31.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' LEU . . . . . 0.442 ' C ' HD22 ' A' ' 56' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.943 1 C5'-C4'-O4' 135.996 19.14 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.525 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 C1'-O4'-C4' 116.879 8.087 . 0.356 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.609 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.974 1 O4'-C4'-C3' 90.821 -10.485 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.596 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 117.248 8.498 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.904 0 C3'-C2'-O2' 102.676 -3.663 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.462 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 117.062 8.292 . 0.01 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 O4'-C4'-C3' 91.235 -10.19 . 0.295 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.5 m -132.52 153.51 50.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.399 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 73.1 t -90.24 82.94 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.352 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.403 ' O ' HG13 ' A' ' 4' ' ' VAL . 7.7 p -96.09 120.33 45.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.7 m -121.75 108.6 13.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.617 1.198 . . . . 0.0 110.015 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -88.53 68.12 2.93 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.491 1.119 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.7 tt0 -76.74 93.67 3.71 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.416 0.715 . . . . 0.0 110.299 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -164.39 149.0 9.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.254 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.7 mt-30 -134.55 108.07 7.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.314 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.7 p30 -51.93 148.8 5.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -140.32 144.14 36.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.476 1.11 . . . . 0.0 110.39 179.91 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? 75.15 -61.31 0.49 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.272 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 127.78 -106.69 0.81 Allowed Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.449 1.093 . . . . 0.0 110.939 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.05 -84.77 0.1 OUTLIER Glycine 0 CA--C 1.53 0.982 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 46.09 95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 0.744 . . . . 0.0 110.274 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -141.33 147.56 38.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.368 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.29 159.01 33.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.277 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.44 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.1 OUTLIER -127.26 47.32 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 m 45.62 -95.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.969 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -147.03 45.53 1.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -42.73 97.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CB ' ' A' ' 25' ' ' GLN . 13.1 m-20 -71.05 152.97 42.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -67.97 -4.95 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -134.62 25.31 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CB ' ' HB2' ' A' ' 22' ' ' ASP . 22.6 tt0 -117.77 127.02 53.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.311 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.6 t -56.63 135.37 54.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 108.297 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.72 31.47 4.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.622 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 17.5 t80 -129.77 -63.62 0.91 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.503 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 28.5 p -91.43 -5.79 53.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 108.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 8.6 mmtp 71.78 23.05 3.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.503 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 24.4 tt0 -84.65 168.67 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -127.18 127.48 44.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.66 -42.8 1.35 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.563 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 33.7 p-80 -114.52 163.83 14.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 109.655 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -98.47 159.82 14.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 108.036 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.532 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.34 -37.29 74.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.86 -13.24 43.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -128.49 29.23 5.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.563 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.3 t -69.81 131.99 89.09 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 108.335 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.423 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.04 0.75 8.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.51 1.794 . . . . 0.0 110.985 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.3 tttp -101.86 -17.49 16.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.279 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.449 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.5 OUTLIER -65.68 123.73 85.48 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 95.82 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.45 1.763 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 60.65 94.15 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -126.28 176.84 17.42 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.512 1.132 . . . . 0.0 110.998 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 161.59 94.56 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.978 -0.022 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.52 166.79 21.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.429 1.08 . . . . 0.0 110.237 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -50.39 157.16 2.14 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.42 1.075 . . . . 0.0 110.963 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 68.25 5.83 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.488 1.783 . . . . 0.0 111.022 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 15.0 mtt85 -46.51 143.97 3.67 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.302 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 100.16 1.33 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.416 1.745 . . . . 0.0 111.038 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -144.63 131.34 20.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.317 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.9 t -120.78 146.83 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.431 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 46.6 t -122.46 158.65 29.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.002 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.12 105.08 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 1.289 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.691 19.817 2 O4'-C4'-C3' 82.081 -16.728 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 018 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.442 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.956 3 O4'-C4'-C3' 92.846 -9.038 . 0.232 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.622 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.907 1 O4'-C4'-C3' 90.941 -10.399 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.449 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 C1'-O4'-C4' 117.207 8.452 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 2 C1'-O4'-C4' 116.947 8.163 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.532 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.976 2 O4'-C4'-C3' 91.919 -9.701 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.916 2 O4'-C4'-C3' 91.383 -10.083 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.4 t -112.66 142.84 44.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 0.0 110.356 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 57.8 t 53.99 79.55 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.7 p -134.44 141.56 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 53.2 p -46.22 114.99 0.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.007 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -102.25 158.06 18.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.496 1.122 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -122.84 139.07 54.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 0.758 . . . . 0.0 110.311 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.25 173.33 6.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 62.29 126.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -158.8 129.71 6.18 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -53.23 138.8 31.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 110.338 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -168.04 100.27 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 155.22 128.11 1.12 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.539 1.149 . . . . 0.0 111.018 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -152.63 144.11 11.1 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -92.55 -58.26 2.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 0.807 . . . . 0.0 110.265 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -71.06 147.84 48.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -102.01 -65.61 0.97 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.94 ' HG2' HD12 ' A' ' 21' ' ' LEU . 32.9 mtp180 -97.8 31.88 2.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.266 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.448 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -35.88 -51.23 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 0.0 109.961 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -134.28 48.71 2.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.94 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -79.27 80.01 5.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER -56.05 154.62 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.454 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.1 OUTLIER -66.49 -8.5 26.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.247 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.39 25.88 4.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.481 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -109.77 119.01 38.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.297 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.3 t -53.3 132.94 39.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.311 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 30.78 3.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.238 -179.899 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.595 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 25.1 t80 -127.72 -63.81 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.571 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -90.99 -28.34 18.08 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 108.321 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.03 28.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.574 1.171 . . . . 0.0 109.292 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -105.67 129.91 53.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 25' ' ' GLN . 17.2 pttp -86.92 137.57 32.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.52 -26.53 4.33 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.458 1.099 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.5 p-80 -137.29 157.13 47.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 109.579 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -92.09 159.42 15.69 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.97 -32.42 70.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 37' ' ' LYS . . . . . 0.567 ' HD2' ' C4 ' ' B' ' 510' ' ' ' U' . 25.0 mttt -67.97 -9.18 43.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -130.98 22.05 4.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -62.59 132.06 94.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.02 0.65 8.65 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -98.82 -19.96 17.13 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.99 112.45 8.15 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 43' ' ' PRO . . . . . 0.517 ' O ' ' CG ' ' A' ' 44' ' ' ARG . 18.3 Cg_endo -75.06 -43.21 0.41 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.971 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 44' ' ' ARG . . . . . 0.517 ' CG ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER 46.53 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 115.48 177.19 18.57 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.461 1.101 . . . . 0.0 111.019 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 -58.3 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.165 0 C-N-CA 120.923 -2.532 . . . . 0.0 111.063 -0.038 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.5 tmm_? 69.99 115.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 65.35 157.18 0.31 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.472 1.107 . . . . 0.0 111.021 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 158.23 42.55 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.534 1.807 . . . . 0.0 110.995 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 71.4 mtm180 46.68 94.56 0.04 OUTLIER Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 119.49 5.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.05 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 51.42 85.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.1 t -125.13 54.8 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.405 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -123.61 162.09 23.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.986 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -94.13 73.55 4.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 14.8 mt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.29 -179.987 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . 0.587 ' C6 ' " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.918 3 C5'-C4'-O4' 150.355 29.396 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.489 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.943 1 C1'-O4'-C4' 115.339 6.377 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.595 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.941 1 O4'-C4'-C3' 90.709 -10.565 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.034 2 C1'-O4'-C4' 117.156 8.396 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.038 3 C1'-O4'-C4' 116.873 8.081 . 0.081 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.454 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.992 2 O4'-C4'-C3' 91.621 -9.913 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . 0.567 ' C4 ' ' HD2' ' A' ' 37' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 91.354 -10.104 . 0.0 OUTLIER . 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 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 17.1 m -132.55 111.42 11.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 110.482 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' VAL . . . . . 0.442 ' O ' HG13 ' A' ' 3' ' ' VAL . 8.3 p -152.64 117.81 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.212 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -148.65 123.5 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.274 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.89 115.38 5.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.045 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -144.47 89.61 0.16 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.619 1.199 . . . . 0.0 110.994 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -102.79 121.83 43.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.605 0.827 . . . . 0.0 110.261 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.72 119.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.914 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -73.38 156.07 38.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.354 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -115.81 93.0 4.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.08 129.3 3.32 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.437 1.085 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 66.0 mt-30 -116.44 121.77 42.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.267 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -72.19 124.22 9.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.565 1.166 . . . . 0.0 111.065 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 57.89 -116.83 8.79 Favored Glycine 0 CA--C 1.531 1.04 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -104.78 -62.54 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 0.809 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 178.38 91.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 110.363 -179.935 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 178.89 -60.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.321 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.424 ' HG3' HD12 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -48.29 -34.05 9.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.405 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.8 OUTLIER 38.47 -147.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.952 179.943 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -84.26 46.88 1.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.306 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' LEU . . . . . 0.424 HD12 ' HG3' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -40.37 112.21 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ASP . . . . . 0.424 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 22.3 t0 -82.28 146.26 29.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 23' ' ' ARG . . . . . 0.443 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.0 OUTLIER -65.58 -7.64 15.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.267 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -128.53 30.17 5.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 25' ' ' GLN . . . . . 0.424 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 0.4 OUTLIER -111.47 -177.65 3.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.331 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 26' ' ' CYS . . . . . 0.409 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.5 t -116.51 132.67 56.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 108.269 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.18 33.82 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 28' ' ' TYR . . . . . 0.559 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 15.2 t80 -130.67 -63.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -95.37 -21.85 18.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 108.333 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 89.54 23.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.447 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 29.4 tp10 -80.43 163.87 23.49 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 32' ' ' LYS . . . . . 0.447 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -117.07 110.98 18.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.22 -58.91 0.48 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.562 1.163 . . . . 0.0 110.99 179.905 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 37.9 p-80 -98.34 172.82 7.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -108.84 164.82 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 107.942 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 36' ' ' ALA . . . . . 0.709 ' HB1' " H1'" ' B' ' 507' ' ' ' C' . . . -58.39 -38.23 76.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.3 mtmt -65.05 -11.13 35.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -131.69 30.65 4.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.624 1.202 . . . . 0.0 109.225 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 39' ' ' CYS . . . . . 0.571 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -72.6 127.21 90.22 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 108.292 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 40' ' ' PRO . . . . . 0.47 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.06 0.32 9.07 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.581 1.832 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -92.15 -20.39 21.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 42' ' ' LYS . . . . . 0.557 ' HD3' ' C4 ' ' B' ' 507' ' ' ' C' . 10.3 mtmt -53.63 108.09 1.03 Allowed Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.108 . . . . 0.0 109.345 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 158.71 42.28 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.499 1.789 . . . . 0.0 111.028 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.9 ppt_? -123.32 154.74 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 110.274 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -131.12 176.06 19.23 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.404 1.065 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 142.21 74.1 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 120.977 -2.51 . . . . 0.0 110.972 -0.044 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -144.27 106.05 4.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.21 156.64 0.08 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.48 41.82 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.427 1.751 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -76.87 129.87 77.62 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 164.12 33.99 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.482 1.78 . . . . 0.0 111.059 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 29.1 pt20 -114.04 157.4 22.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' THR . . . . . 0.601 HG23 ' O ' ' A' ' 53' ' ' THR . 10.9 t -112.66 58.38 0.65 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 110.402 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.65 161.87 24.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.033 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.3 mt 62.81 121.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 46.0 mt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 -179.993 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.065 -10.311 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 505' ' ' ' C' . . . . . 0.507 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.93 1 O4'-C4'-C3' 91.139 -10.258 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 506' ' ' ' U' . . . . . 0.559 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 O4'-C4'-C3' 91.765 -9.811 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 507' ' ' ' C' . . . . . 0.709 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 116.905 8.117 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.994 1 C1'-O4'-C4' 114.86 5.844 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 509' ' ' ' G' . . . . . 0.443 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.955 2 O4'-C4'-C3' 92.584 -9.226 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.951 2 O4'-C4'-C3' 91.387 -10.081 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.436 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -65.41 -8.99 21.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -125.78 30.07 5.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.436 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.7 mt-30 -112.32 178.34 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 45.2 t -110.19 129.52 55.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.63 33.6 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 20.8 t80 -129.27 -62.28 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.967 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.516 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.2 p -98.96 -19.5 17.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.516 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 88.46 22.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.588 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.6 tp10 -86.64 139.33 30.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.32 125.77 45.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.98 -41.43 1.49 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.588 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.0 p-80 -116.62 156.53 26.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 0.746 . . . . 0.0 109.639 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m95 -92.55 159.48 15.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 108.033 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.27 -35.27 73.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.98 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -67.4 -9.5 42.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -131.74 23.81 4.67 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.515 1.134 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.551 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -63.56 124.79 85.77 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.301 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.487 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 0.45 8.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.495 1.787 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.4 tttp . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 179.984 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.267 -0.642 . . . . 0.0 109.267 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 mmt180 -67.76 -6.99 23.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -129.69 24.06 5.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -110.48 120.89 43.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.437 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.7 t -55.78 129.53 39.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.34 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.33 32.09 2.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.437 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 16.6 t80 -127.93 -63.44 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.8 p -95.83 -25.26 16.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 108.31 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.55 25.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.501 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.3 mt-10 -95.32 120.66 35.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.309 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.32 127.24 32.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.232 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.4 -41.57 1.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.472 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 9.2 p-80 -119.24 155.76 31.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 109.585 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -88.51 158.45 18.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.45 -34.84 73.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.6 mttm -66.44 -10.32 42.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -128.05 21.42 6.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.409 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.6 t -65.35 125.97 90.51 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 108.314 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 1.13 8.08 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.821 . . . . 0.0 110.951 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.427 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 109.273 -0.64 . . . . 0.0 109.273 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -62.44 -11.83 18.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 20.5 p-10 -126.85 34.53 4.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 27.7 tt0 -127.0 122.1 33.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 110.259 -179.868 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.423 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.5 t -63.96 133.82 53.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.71 31.61 3.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.423 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 28.0 t80 -128.73 -63.47 0.97 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -92.36 -21.57 20.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 108.257 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.07 21.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.369 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -77.51 -177.42 4.72 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.54 111.86 8.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -56.7 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 29.2 p-80 -95.86 169.44 10.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 0.736 . . . . 0.0 109.615 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.1 m0 -103.85 160.08 15.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.72 -36.79 74.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -66.38 -12.62 57.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.241 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.6 t0 -128.43 25.47 5.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 0.0 109.258 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.5 t -66.45 132.05 94.25 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 108.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.01 1.32 7.87 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.405 1.739 . . . . 0.0 111.03 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.48 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.269 0 N-CA-C 109.217 -0.66 . . . . 0.0 109.217 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.36 -9.37 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -134.81 27.62 3.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.48 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.6 tt0 -114.66 127.0 55.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.387 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.3 t -55.17 131.99 46.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 108.232 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.02 31.99 3.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 13.4 t80 -128.73 -62.53 1.01 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.7 p -96.11 -14.0 23.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 81.41 23.04 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.624 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.8 tt0 -89.06 123.02 32.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.9 tttm -85.35 124.97 32.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.47 -41.84 1.35 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.467 1.105 . . . . 0.0 110.955 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.624 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.5 p-80 -118.83 155.98 30.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 0.755 . . . . 0.0 109.63 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.42 159.63 17.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 107.958 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.75 -37.1 75.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.936 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -12.74 45.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.369 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.9 t0 -126.94 25.59 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.342 179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.535 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.0 t -68.02 127.49 93.31 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 108.386 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -16.42 20.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.396 1.735 . . . . 0.0 110.987 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . 0.448 ' O ' ' NZ ' ' A' ' 41' ' ' LYS . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 81.8 m-20 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.272 -0.64 . . . . 0.0 109.272 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -69.3 -5.84 25.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 110.338 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.4 p30 -123.32 20.98 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -114.39 165.68 12.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -90.3 132.95 35.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 108.236 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.28 32.24 3.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.6 t80 -128.96 -63.26 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.986 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.5 p -92.46 -22.69 19.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 91.67 23.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.238 179.94 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.1 mm-40 -81.35 -175.93 5.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 19.0 pttp -139.69 125.93 20.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.352 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.1 -37.57 2.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.524 1.14 . . . . 0.0 110.957 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.3 p-80 -118.16 156.24 29.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 0.79 . . . . 0.0 109.631 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -93.83 162.16 14.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 108.029 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.77 -35.34 74.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.259 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.24 -7.71 39.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -129.42 16.96 5.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.17 132.16 92.34 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 108.305 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 0.68 8.63 Favored 'Trans proline' 0 C--N 1.359 1.094 0 O-C-N 124.541 1.811 . . . . 0.0 110.936 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 25.2 tttp . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.421 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.284 -0.636 . . . . 0.0 109.284 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.49 -8.15 17.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p30 -135.79 28.57 3.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.426 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.0 tt0 -118.72 130.58 55.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.3 t -59.96 131.62 51.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 108.341 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.81 30.6 3.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.924 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -127.06 -62.87 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 110.995 179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.506 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.4 p -93.5 -19.06 21.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.305 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.454 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.37 26.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.506 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.6 mt-10 -100.08 123.98 44.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.426 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -81.87 137.34 35.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.36 -32.35 3.24 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.532 1.145 . . . . 0.0 111.058 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 24.6 p-80 -132.26 164.87 25.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 0.736 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m95 -98.97 158.49 15.61 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.45 -34.62 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.971 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.5 -11.29 42.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.15 28.87 4.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.8 t -65.9 129.71 94.32 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 1.09 8.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.538 1.809 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.416 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.2 OUTLIER . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.7 mmm180 -67.49 -7.44 25.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.7 p30 -126.48 25.58 6.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.416 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 9.0 tt0 -115.56 119.88 37.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -57.88 134.03 55.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.353 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.57 31.66 3.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.5 t80 -128.73 -63.3 0.98 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.624 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -91.61 -32.63 15.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 108.302 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.624 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 98.48 28.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.233 179.943 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.471 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -109.54 129.01 55.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 110.309 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 122.67 -27.58 5.94 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.556 1.16 . . . . 0.0 111.081 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.557 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 28.8 p-80 -136.02 161.34 35.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 0.729 . . . . 0.0 109.575 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -95.92 158.29 15.51 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.29 -34.5 72.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.2 mptt -65.67 -11.84 48.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.357 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.62 27.54 4.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.0 t -65.65 132.3 94.92 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 0.92 8.33 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.564 1.823 . . . . 0.0 110.982 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.117 . . . . 0.0 109.345 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.97 -7.92 19.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -130.57 29.17 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.358 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -118.0 126.25 51.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.3 t -57.39 131.73 50.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 108.276 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.08 32.33 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.912 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.407 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 19.2 t80 -128.52 -63.08 1.0 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.564 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -94.92 -25.3 16.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.67 25.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.324 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.9 mm-40 -93.62 123.85 37.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -82.47 124.52 30.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.38 -47.97 0.88 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.472 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.7 p-80 -113.51 163.86 14.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 0.785 . . . . 0.0 109.558 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -98.12 160.21 14.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 107.967 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.97 -37.69 77.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.38 -10.41 43.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.346 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.98 27.02 5.19 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.262 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.472 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.9 t -72.48 131.78 84.36 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 108.276 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 1.05 8.2 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.548 1.815 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 tttp . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 109.289 -179.971 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.289 -0.634 . . . . 0.0 109.289 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -9.41 17.93 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.43 1.081 . . . . 0.0 110.345 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -126.06 31.66 5.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.88 175.85 5.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.1 t -109.81 131.77 54.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 108.293 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.46 29.38 4.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.416 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 33.2 t80 -126.48 -65.33 0.98 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.113 . . . . 0.0 110.977 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.581 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.86 -12.82 32.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.488 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 79.55 23.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.581 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.5 mm-40 -81.53 -175.38 5.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 22.8 tttt -141.18 124.1 16.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.83 -44.63 1.19 Allowed Glycine 0 CA--C 1.532 1.11 0 O-C-N 124.489 1.118 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.568 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.4 p-80 -110.9 164.71 12.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 0.794 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m95 -98.44 159.21 15.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 107.978 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.23 -36.07 74.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -66.89 -10.37 47.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -129.13 21.79 5.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.568 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.2 t -62.37 131.14 93.71 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.442 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.96 0.53 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.584 1.834 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 8.6 m-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.258 -0.645 . . . . 0.0 109.258 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -69.33 -3.24 13.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -131.63 23.94 4.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.417 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 2.9 tt0 -117.87 143.28 46.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -71.11 129.1 38.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 108.313 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.27 33.22 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 19.2 t80 -129.89 -63.49 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 110.913 -179.94 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.507 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.0 p -93.7 -19.49 21.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.07 . . . . 0.0 108.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 85.75 25.56 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.507 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 52.1 mt-10 -98.4 129.29 45.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -85.63 139.57 31.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.3 -39.56 1.98 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.083 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.9 p-80 -124.11 163.46 21.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 0.74 . . . . 0.0 109.643 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -98.64 161.65 13.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 108.001 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.8 -36.21 74.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.384 1.052 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -13.45 57.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.44 1.087 . . . . 0.0 109.318 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -129.36 29.28 5.13 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.573 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.6 t -67.97 125.43 91.41 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.437 1.085 . . . . 0.0 108.29 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.526 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 0.24 9.15 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.49 1.784 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.96 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.479 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 3.3 t0 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.6 tpt180 -66.81 -7.53 22.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.365 179.946 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -133.19 25.87 4.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.479 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.5 OUTLIER -112.13 124.5 52.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.925 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.3 t -55.84 131.13 46.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.427 1.08 . . . . 0.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.58 32.48 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.953 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 20.3 t80 -128.86 -62.96 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.984 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -94.2 -22.15 18.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 108.375 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.08 24.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.597 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -93.72 127.86 39.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 0.0 110.305 179.951 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 6.5 tttt -89.09 124.33 34.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.41 -37.95 1.69 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.597 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.0 p-80 -122.83 155.86 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 0.745 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.28 159.39 17.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 107.957 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.73 -33.11 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -10.21 47.73 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.561 1.163 . . . . 0.0 109.366 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.7 24.2 5.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.403 ' SG ' ' HD2' ' A' ' 40' ' ' PRO . 35.2 t -69.49 132.44 89.44 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 108.329 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.403 ' HD2' ' SG ' ' A' ' 39' ' ' CYS . 18.6 Cg_endo -74.97 0.79 8.47 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.489 1.784 . . . . 0.0 111.057 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.347 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 16.0 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.361 -0.607 . . . . 0.0 109.361 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.4 tpt180 -67.48 -5.75 16.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 70.0 m-20 -133.16 26.34 4.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.462 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -104.45 -177.25 3.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.4 t -122.76 127.96 49.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -95.53 32.61 1.76 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.473 1.108 . . . . 0.0 109.355 179.983 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.413 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 16.2 t80 -129.25 -63.68 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.081 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.519 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -98.22 -7.67 28.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.095 . . . . 0.0 108.313 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.473 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 73.2 23.93 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.371 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.519 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 28.7 tt0 -86.57 166.29 15.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -124.73 130.21 51.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.52 -23.93 5.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.499 1.125 . . . . 0.0 111.019 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 32.1 p-80 -134.81 166.36 23.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 0.787 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -100.95 159.2 15.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 107.993 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.45 -40.07 77.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.26 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -14.83 37.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -126.32 27.79 6.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.395 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.555 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.7 t -68.82 132.51 90.64 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.518 1.136 . . . . 0.0 108.296 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.04 1.47 7.72 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.505 1.792 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.398 -0.593 . . . . 0.0 109.398 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.5 mmm180 -67.9 -6.31 21.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.7 t0 -131.23 24.78 4.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.233 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.452 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 46.0 tt0 -118.72 137.2 53.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.396 1.06 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -59.53 131.06 49.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 108.298 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.06 30.92 3.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.36 179.93 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 22.2 t80 -126.45 -62.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -93.7 -25.44 17.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.492 1.12 . . . . 0.0 108.31 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 92.18 26.98 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.85 110.85 22.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.354 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.452 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 11.6 pttt -70.12 123.8 22.5 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.595 1.184 . . . . 0.0 109.314 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.62 -56.47 0.61 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.432 1.082 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.504 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.1 p-80 -105.48 155.75 18.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.493 0.761 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -88.96 160.56 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 107.984 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.57 -32.82 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.58 -8.67 43.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -130.15 20.16 5.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.504 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -62.23 125.02 84.63 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.272 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 0.41 8.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.528 1.804 . . . . 0.0 111.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.184 -179.899 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.411 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.09 -6.85 19.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.412 1.07 . . . . 0.0 110.314 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -131.24 27.3 4.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.228 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.411 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 33.4 tt0 -118.17 130.66 56.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.269 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.4 t -57.21 131.46 50.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.16 30.76 3.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 24.2 t80 -126.07 -62.03 1.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.063 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -94.55 -23.76 17.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 108.34 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.47 25.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.238 179.908 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.52 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.47 125.25 39.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.33 127.45 33.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.55 -52.57 0.77 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.575 1.172 . . . . 0.0 110.954 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.5 p-80 -108.65 156.03 20.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 0.788 . . . . 0.0 109.592 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -90.15 161.27 15.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.05 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -60.05 -33.22 71.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.358 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -67.25 -10.1 47.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.25 25.38 5.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.447 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -68.42 126.45 92.72 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 108.28 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 0.39 8.98 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.449 1.762 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.8 t70 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.338 -0.616 . . . . 0.0 109.338 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.11 -9.41 30.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -127.99 27.24 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -110.16 -177.14 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 1.155 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.6 t -116.97 139.41 50.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -106.25 31.33 5.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 23.6 t80 -128.87 -62.68 1.0 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.974 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.554 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 30.0 p -96.43 -22.33 17.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 108.292 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.77 23.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.554 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.9 mm-40 -78.25 -179.1 6.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.314 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.0 ttpt -137.92 118.47 13.91 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.98 -44.75 1.16 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.578 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.8 p-80 -107.26 157.08 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.54 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -92.6 168.87 10.94 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -56.23 -47.49 78.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.922 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.1 mmtt -66.0 -10.35 38.83 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.432 1.083 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -116.84 14.2 15.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.578 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.8 t -68.81 120.2 74.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 0.0 108.276 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -0.04 9.49 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.44 1.758 . . . . 0.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.59 1.181 . . . . 0.0 109.298 180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -69.78 -3.76 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -130.61 20.95 5.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 14.2 tt0 -115.26 150.58 35.97 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.576 1.173 . . . . 0.0 110.275 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.2 t -78.42 130.59 36.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.26 32.01 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.46 ' HD2' ' HG ' ' A' ' 39' ' ' CYS . 24.4 t80 -127.43 -62.67 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.604 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.1 p -93.05 -29.24 15.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.153 . . . . 0.0 108.265 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.604 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.53 26.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 12.1 mt-10 -102.77 132.45 48.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.427 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -87.57 140.66 29.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 125.61 -39.24 2.09 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.59 1.181 . . . . 0.0 111.051 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.514 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.9 p-80 -123.91 159.86 28.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.75 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.54 161.57 14.0 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.88 -34.15 72.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -67.26 -9.52 41.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -130.95 24.12 4.96 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.514 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -66.34 132.02 94.33 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.17 . . . . 0.0 108.394 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 0.7 8.56 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.465 1.771 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . . . . . . . . . 6.5 m-20 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 109.256 -0.646 . . . . 0.0 109.256 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.9 mmm180 -68.99 -5.8 23.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -128.69 21.54 5.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.411 1.069 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 40.0 tt0 -113.23 129.13 56.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -57.57 130.23 45.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.71 31.93 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.331 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 21.6 t80 -127.4 -62.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 -179.952 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.648 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.8 p -92.79 -33.71 14.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.648 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.1 ttmt 100.04 29.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.189 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.536 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER -105.59 123.91 48.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.78 136.94 36.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.29 -42.97 1.34 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.547 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.5 p-80 -120.34 156.15 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.55 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -91.19 161.37 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 107.987 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.67 -33.97 72.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.956 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 7.0 mttp -65.98 -12.15 52.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.312 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -129.71 27.11 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.362 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.547 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.0 t -66.89 125.4 90.75 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.467 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.09 0.64 8.7 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.463 1.77 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CB ' ' A' ' 25' ' ' GLN . 13.1 m-20 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -67.97 -4.95 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -134.62 25.31 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CB ' ' HB2' ' A' ' 22' ' ' ASP . 22.6 tt0 -117.77 127.02 53.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.311 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.6 t -56.63 135.37 54.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 108.297 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.72 31.47 4.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 17.5 t80 -129.77 -63.62 0.91 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.503 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 28.5 p -91.43 -5.79 53.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 108.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 8.6 mmtp 71.78 23.05 3.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.503 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 24.4 tt0 -84.65 168.67 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -127.18 127.48 44.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.66 -42.8 1.35 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.563 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 33.7 p-80 -114.52 163.83 14.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 109.655 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -98.47 159.82 14.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 108.036 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.34 -37.29 74.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -179.999 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.86 -13.24 43.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -128.49 29.23 5.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.563 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.3 t -69.81 131.99 89.09 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 108.335 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.423 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.04 0.75 8.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.51 1.794 . . . . 0.0 110.985 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.3 tttp . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.279 179.979 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.481 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.49 -8.5 26.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.247 -179.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.39 25.88 4.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.481 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -109.77 119.01 38.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.297 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.3 t -53.3 132.94 39.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.311 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 30.78 3.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.238 -179.899 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . . . . . . . . . 25.1 t80 -127.72 -63.81 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.571 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -90.99 -28.34 18.08 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 108.321 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.03 28.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.574 1.171 . . . . 0.0 109.292 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -105.67 129.91 53.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 25' ' ' GLN . 17.2 pttp -86.92 137.57 32.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.52 -26.53 4.33 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.458 1.099 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.5 p-80 -137.29 157.13 47.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 109.579 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -92.09 159.42 15.69 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -59.97 -32.42 70.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 25.0 mttt -67.97 -9.18 43.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -130.98 22.05 4.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -62.59 132.06 94.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.02 0.65 8.65 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ASP . . . . . 0.424 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 22.3 t0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -65.58 -7.64 15.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.267 -179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -128.53 30.17 5.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' GLN . . . . . 0.424 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 0.4 OUTLIER -111.47 -177.65 3.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.331 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' CYS . . . . . 0.409 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.5 t -116.51 132.67 56.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 108.269 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.18 33.82 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' TYR . . . . . 0.409 ' HB3' ' SG ' ' A' ' 26' ' ' CYS . 15.2 t80 -130.67 -63.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -95.37 -21.85 18.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 108.333 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 89.54 23.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.447 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 29.4 tp10 -80.43 163.87 23.49 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' LYS . . . . . 0.447 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -117.07 110.98 18.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.22 -58.91 0.48 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.562 1.163 . . . . 0.0 110.99 179.905 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 37.9 p-80 -98.34 172.82 7.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -108.84 164.82 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 107.942 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.39 -38.23 76.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.3 mtmt -65.05 -11.13 35.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -131.69 30.65 4.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.624 1.202 . . . . 0.0 109.225 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 39' ' ' CYS . . . . . 0.571 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -72.6 127.21 90.22 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 108.292 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 40' ' ' PRO . . . . . 0.47 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.06 0.32 9.07 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.581 1.832 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 64.6 p -99.19 116.92 32.5 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 110.385 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 78.7 t -132.31 -63.12 0.64 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 109.275 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -94.66 138.9 19.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 109.286 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.8 m -164.57 127.53 2.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.133 . . . . 0.0 110.033 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.51 176.05 20.1 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.498 1.124 . . . . 0.0 110.974 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mt-30 -134.84 129.1 33.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.504 0.767 . . . . 0.0 110.319 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -114.67 105.14 12.7 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.46 1.1 . . . . 0.0 109.322 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 8.6 tp60 -114.52 106.8 14.69 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.52 1.138 . . . . 0.0 110.311 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -97.74 103.08 14.99 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.487 1.117 . . . . 0.0 109.297 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.08 144.25 45.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 0.0 110.317 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.71 148.63 0.43 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.446 1.092 . . . . 0.0 110.318 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.57 158.57 19.34 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.494 1.121 . . . . 0.0 111.005 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.59 75.36 0.02 OUTLIER Glycine 0 CA--C 1.53 1.015 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -157.49 70.3 0.59 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.531 0.783 . . . . 0.0 110.29 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.42 ' NH1' ' HD2' ' A' ' 30' ' ' LYS . 9.9 ttt180 -171.16 170.82 5.95 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 110.307 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.11 131.15 51.69 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 0.0 110.263 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.454 ' O ' ' N ' ' A' ' 20' ' ' GLN . 29.6 mtm180 -84.88 48.33 1.53 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.523 1.139 . . . . 0.0 110.258 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.414 ' O ' ' C ' ' A' ' 20' ' ' GLN . 1.0 OUTLIER -41.68 96.26 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.475 1.11 . . . . 0.0 110.01 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.454 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER 38.12 52.52 1.6 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.486 1.116 . . . . 0.0 110.3 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -46.03 102.43 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.458 1.099 . . . . 0.0 109.34 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.44 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -62.14 133.86 55.8 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.518 1.136 . . . . 0.0 109.35 179.978 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -65.41 -8.99 21.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.552 1.158 . . . . 0.0 110.289 -179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 13.8 m-20 -125.78 30.07 5.79 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 0.0 109.302 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.436 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 8.7 mt-30 -112.32 178.34 4.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 0.0 110.316 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 45.2 t -110.19 129.52 55.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.49 1.119 . . . . 0.0 108.334 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.63 33.6 2.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.424 1.078 . . . . 0.0 109.306 -179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.596 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.8 t80 -129.27 -62.28 0.99 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.487 1.117 . . . . 0.0 110.967 -179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.516 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 31.2 p -98.96 -19.5 17.27 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.498 1.124 . . . . 0.0 108.304 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.516 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.9 OUTLIER 88.46 22.42 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.339 179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.588 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 5.6 tp10 -86.64 139.33 30.9 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.116 . . . . 0.0 110.301 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.32 125.77 45.03 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.488 1.118 . . . . 0.0 109.308 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 132.98 -41.43 1.49 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.527 1.142 . . . . 0.0 110.971 179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.588 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 8.0 p-80 -116.62 156.53 26.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 0.746 . . . . 0.0 109.639 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.9 m95 -92.55 159.48 15.48 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.469 1.106 . . . . 0.0 108.033 179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.499 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.27 -35.27 73.42 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 0.0 109.27 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.407 ' HA ' ' HZ2' ' A' ' 42' ' ' LYS . 1.0 OUTLIER -67.4 -9.5 42.17 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.464 1.103 . . . . 0.0 109.306 -179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -131.74 23.81 4.67 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.515 1.134 . . . . 0.0 109.261 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.551 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.5 t -63.56 124.79 85.77 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 0.0 108.301 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.487 ' CD ' ' CE1' ' A' ' 34' ' ' HIS . 18.3 Cg_endo -74.97 0.45 8.87 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.495 1.787 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 19.4 tttp -95.68 -18.3 20.61 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 0.0 109.321 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.502 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 65.6 mttt -58.74 151.41 53.25 Favored Pre-proline 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 0.0 109.279 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 157.76 42.55 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.476 1.777 . . . . 0.0 110.982 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 7.4 mtt180 -67.93 167.12 14.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.27 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -153.74 175.92 31.88 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.471 1.107 . . . . 0.0 110.998 179.986 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 137.38 50.01 Favored 'Cis proline' 0 C--N 1.361 1.197 0 C-N-CA 121.009 -2.496 . . . . 0.0 110.981 -0.003 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 1.7 ttm180 -170.8 87.95 0.12 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 0.0 110.248 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -113.37 157.08 15.19 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.553 1.158 . . . . 0.0 110.983 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 153.46 41.73 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.493 1.786 . . . . 0.0 110.98 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -116.02 147.42 39.21 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 0.0 110.313 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -44.53 0.33 Allowed 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.481 1.779 . . . . 0.0 111.024 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 49.0 tt0 46.86 94.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.492 1.12 . . . . 0.0 110.301 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.2 t -87.96 147.75 24.89 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.485 1.116 . . . . 0.0 110.413 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -166.32 93.67 0.52 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.491 1.119 . . . . 0.0 110.002 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 6.9 tp 62.92 152.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.944 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.096 . . . . 0.0 109.351 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.178 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.691 19.844 3 O4'-C4'-C3' 83.321 -15.842 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 001 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.5 ' C4 ' ' C5 ' ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 O4'-C4'-C3' 90.163 -10.955 . 0.0 OUTLIER alpha 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.596 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 O4'-C4'-C3' 91.14 -10.257 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.502 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.947 2 C1'-O4'-C4' 116.983 8.203 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 90.407 -10.78 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.499 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 91.471 -10.021 . 0.012 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.993 2 O4'-C4'-C3' 92.497 -9.288 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.354 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 2.1 m -139.1 99.86 3.87 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.461 1.101 . . . . 0.0 110.391 -179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 27.5 m -119.75 116.33 50.26 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 78.4 t -137.35 144.67 31.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.438 1.086 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 63.8 m -114.58 160.4 19.32 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.429 1.08 . . . . 0.0 110.006 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -139.66 -81.19 0.07 OUTLIER Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.525 1.14 . . . . 0.0 110.975 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.2 mp0 65.78 95.81 0.05 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.526 0.78 . . . . 0.0 110.295 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.3 116.18 23.49 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.506 1.129 . . . . 0.0 109.321 179.927 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -159.17 107.02 1.8 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.556 1.16 . . . . 0.0 110.293 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.9 t0 -111.04 110.42 20.96 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.322 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 10.9 ttt180 -119.49 112.05 18.88 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.473 1.108 . . . . 0.0 110.347 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.5 mt-30 -122.42 78.36 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.574 1.171 . . . . 0.0 110.331 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 73.31 -108.81 2.6 Favored Glycine 0 CA--C 1.529 0.928 0 O-C-N 124.433 1.083 . . . . 0.0 111.033 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 80.28 -67.97 3.39 Favored Glycine 0 CA--C 1.53 0.986 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -50.92 112.22 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.515 0.774 . . . . 0.0 110.323 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 20.4 ptp180 -117.55 -174.09 2.55 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 0.0 110.293 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 32.5 mtt-85 -47.96 -72.3 0.05 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.529 1.143 . . . . 0.0 110.273 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.8 ptt-85 -108.68 58.78 0.61 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.469 1.106 . . . . 0.0 110.275 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -49.41 110.76 0.4 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.521 1.138 . . . . 0.0 109.964 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.401 ' O ' ' OD1' ' A' ' 22' ' ' ASP . 1.7 mt-30 39.24 46.34 1.26 Allowed 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.615 1.197 . . . . 0.0 110.348 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -76.21 80.85 3.0 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.3 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.45 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.6 OUTLIER -60.69 163.82 5.2 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.574 1.172 . . . . 0.0 109.267 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 7.4 mmt180 -67.76 -6.99 23.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 -179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 12.7 m-20 -129.69 24.06 5.4 Favored 'General case' 0 C--N 1.326 -0.418 0 O-C-N 124.513 1.133 . . . . 0.0 109.252 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -110.48 120.89 43.89 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 0.0 110.314 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.437 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.7 t -55.78 129.53 39.75 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 108.34 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.33 32.09 2.32 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 0.0 109.278 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.6 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 16.6 t80 -127.93 -63.44 1.01 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.997 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.561 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.8 p -95.83 -25.26 16.1 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.477 1.111 . . . . 0.0 108.31 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.561 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.55 25.25 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.538 1.149 . . . . 0.0 109.322 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.501 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.3 mt-10 -95.32 120.66 35.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 110.309 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -81.32 127.24 32.52 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.473 1.108 . . . . 0.0 109.232 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.4 -41.57 1.38 Allowed Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.538 1.149 . . . . 0.0 111.001 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.472 ' CE1' ' HB2' ' A' ' 31' ' ' GLU . 9.2 p-80 -119.24 155.76 31.16 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 109.585 -179.951 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -88.51 158.45 18.32 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 0.0 108.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.45 -34.84 73.01 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.463 1.102 . . . . 0.0 109.303 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.6 mttm -66.44 -10.32 42.83 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.567 1.167 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -128.05 21.42 6.3 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.544 1.153 . . . . 0.0 109.286 179.954 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.409 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.6 t -65.35 125.97 90.51 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.486 1.116 . . . . 0.0 108.314 -179.954 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 1.13 8.08 Favored 'Trans proline' 0 C--N 1.359 1.091 0 O-C-N 124.559 1.821 . . . . 0.0 110.951 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -95.5 -21.32 18.38 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 109.293 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.499 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.3 OUTLIER -92.45 143.33 27.12 Favored Pre-proline 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.161 . . . . 0.0 109.342 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.42 ' O ' ' O ' ' A' ' 44' ' ' ARG . 18.4 Cg_endo -75.0 53.6 3.39 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.437 1.756 . . . . 0.0 110.956 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.42 ' O ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER 58.8 119.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.503 1.127 . . . . 0.0 110.277 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -109.0 176.06 19.58 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.514 1.134 . . . . 0.0 111.023 179.955 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 166.29 83.6 Favored 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 121.016 -2.494 . . . . 0.0 111.038 -0.081 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -173.34 123.3 0.38 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.512 1.132 . . . . 0.0 110.316 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -162.32 -151.12 6.22 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.54 1.15 . . . . 0.0 110.98 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 86.47 1.43 Allowed 'Trans proline' 0 C--N 1.36 1.169 0 O-C-N 124.54 1.81 . . . . 0.0 110.961 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 21.0 mmt85 -142.18 148.7 49.19 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 0.0 110.307 179.942 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.1 -59.28 0.04 OUTLIER 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.436 1.756 . . . . 0.0 110.997 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . 0.448 ' O ' ' N ' ' A' ' 54' ' ' SER . 0.0 OUTLIER 42.63 92.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 0.0 110.316 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 4.6 m 63.37 -77.51 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.568 1.167 . . . . 0.0 110.462 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.448 ' N ' ' O ' ' A' ' 52' ' ' GLN . 0.1 OUTLIER 71.8 120.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 110.043 179.957 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.455 HD13 ' C ' ' A' ' 55' ' ' LEU . 1.6 tm? -173.91 82.12 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 109.248 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 0.485 " H2'" ' C5 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.884 1 C5'-C4'-O4' 141.848 23.32 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.532 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 91.05 -10.321 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.6 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.916 1 O4'-C4'-C3' 91.38 -10.086 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.499 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.87 2 C1'-O4'-C4' 116.939 8.154 . 0.058 &a . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.926 2 O4'-C4'-C3' 92.3 -9.429 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.496 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.833 1 O4'-C4'-C3' 90.646 -10.61 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.936 2 O4'-C4'-C3' 91.68 -9.871 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.367 0 N-CA-C 109.305 -0.628 . . . . 0.0 109.305 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.3 p -65.02 128.19 34.73 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.49 1.119 . . . . 0.0 110.402 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.4 m -83.74 161.22 3.35 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.509 1.13 . . . . 0.0 109.249 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.1 p -159.04 152.3 6.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 0.0 109.34 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 61.0 p -166.92 116.56 0.87 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.984 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -175.77 145.35 7.62 Favored Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.509 1.13 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -147.4 129.66 15.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.59 0.818 . . . . 0.0 110.279 179.969 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -100.37 133.91 44.1 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.509 1.131 . . . . 0.0 109.298 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.86 76.71 1.25 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 0.0 110.282 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 14.5 t0 -110.94 115.87 30.23 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.516 1.135 . . . . 0.0 109.322 179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.5 mmm180 52.77 101.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 0.0 110.259 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -139.04 144.63 38.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.44 1.087 . . . . 0.0 110.284 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -105.01 86.59 0.51 Allowed Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.539 1.149 . . . . 0.0 111.002 179.957 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -170.55 89.16 0.09 OUTLIER Glycine 0 CA--C 1.53 1.022 0 N-CA-C 110.946 -0.861 . . . . 0.0 110.946 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 8.1 tp10 -41.21 -60.29 1.29 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 0.775 . . . . 0.0 110.264 179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 128.79 11.61 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.455 1.097 . . . . 0.0 110.221 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -50.04 153.77 1.3 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 110.294 179.982 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.535 ' CG ' ' C5 ' ' B' ' 508' ' ' ' C' . 0.0 OUTLIER -144.54 48.58 1.34 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.546 1.154 . . . . 0.0 110.304 179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' GLN . 35.1 t 39.91 53.0 2.64 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.117 . . . . 0.0 109.98 179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 4.9 tt0 38.52 52.65 1.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.534 1.146 . . . . 0.0 110.305 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.651 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.8 OUTLIER -40.1 109.34 0.11 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.478 1.111 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.451 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -64.07 140.0 58.82 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.442 1.089 . . . . 0.0 109.273 179.99 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.437 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.1 OUTLIER -62.44 -11.83 18.24 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.472 1.107 . . . . 0.0 110.3 179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 20.5 p-10 -126.85 34.53 4.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.541 1.151 . . . . 0.0 109.292 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 27.7 tt0 -127.0 122.1 33.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.462 1.101 . . . . 0.0 110.259 -179.868 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.423 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 52.5 t -63.96 133.82 53.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.651 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -99.71 31.61 3.16 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.493 1.121 . . . . 0.0 109.325 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.606 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 28.0 t80 -128.73 -63.47 0.97 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 110.984 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.546 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -92.36 -21.57 20.18 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.558 1.161 . . . . 0.0 108.257 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.546 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.07 21.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 0.0 109.369 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 8.7 mm-40 -77.51 -177.42 4.72 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.495 1.122 . . . . 0.0 110.314 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 11.6 tttt -138.54 111.86 8.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.471 1.107 . . . . 0.0 109.31 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 142.46 -56.7 0.57 Allowed Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.504 1.127 . . . . 0.0 110.99 -179.987 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.559 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 29.2 p-80 -95.86 169.44 10.0 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.451 0.736 . . . . 0.0 109.615 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 7.1 m0 -103.85 160.08 15.1 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 107.96 -1.126 . . . . 0.0 107.96 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.414 ' HB1' " H1'" ' B' ' 507' ' ' ' C' . . . -58.72 -36.79 74.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.516 1.135 . . . . 0.0 109.335 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 4.1 mttp -66.38 -12.62 57.95 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 0.0 109.241 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 4.6 t0 -128.43 25.47 5.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.439 1.087 . . . . 0.0 109.258 -179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.559 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.5 t -66.45 132.05 94.25 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.494 1.121 . . . . 0.0 108.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.494 ' HA ' ' NH2' ' A' ' 44' ' ' ARG . 18.4 Cg_endo -75.01 1.32 7.87 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.405 1.739 . . . . 0.0 111.03 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.76 -20.03 17.13 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 0.0 109.275 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.512 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 32.6 mtpt -63.19 146.15 96.23 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.56 1.162 . . . . 0.0 109.319 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.415 ' HD3' ' HA ' ' A' ' 42' ' ' LYS . 18.3 Cg_endo -74.95 55.76 4.02 Favored 'Trans proline' 0 C--N 1.359 1.114 0 O-C-N 124.56 1.821 . . . . 0.0 110.971 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.494 ' NH2' ' HA ' ' A' ' 40' ' ' PRO . 10.7 mtm105 -63.16 116.62 5.57 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 0.0 110.369 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 136.97 176.4 14.34 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.455 1.097 . . . . 0.0 111.009 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.91 152.9 98.8 Favored 'Cis proline' 0 C--N 1.36 1.152 0 C-N-CA 121.056 -2.477 . . . . 0.0 111.046 -0.051 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 10.4 mtp180 -62.82 135.79 57.52 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.457 1.098 . . . . 0.0 110.285 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -172.67 -164.04 27.46 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.554 1.159 . . . . 0.0 110.95 179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 17.9 Cg_endo -75.05 140.06 24.87 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.419 1.747 . . . . 0.0 111.008 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 4.5 ptm180 -84.14 145.66 46.55 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.118 . . . . 0.0 110.315 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 154.2 42.15 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.485 1.782 . . . . 0.0 110.99 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 tt0 -75.88 158.08 32.51 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.271 -179.943 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 15.2 t -92.93 128.34 38.76 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.469 1.106 . . . . 0.0 110.455 179.944 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 93.9 p -84.67 166.48 17.04 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.391 1.057 . . . . 0.0 110.013 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -138.43 73.01 1.42 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 0.0 109.26 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.3 mm? . . . . . 0 C--N 1.326 -0.435 0 O-C-N 124.411 1.069 . . . . 0.0 109.351 179.927 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.898 3 C5'-C4'-O4' 130.074 14.91 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.577 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 93.431 -8.621 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.606 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.91 2 O4'-C4'-C3' 90.694 -10.575 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.512 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.919 2 C1'-O4'-C4' 116.837 8.041 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.535 ' C5 ' ' CG ' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -2.021 2 O4'-C4'-C3' 93.373 -8.662 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.451 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 O4'-C4'-C3' 91.261 -10.171 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.885 2 O4'-C4'-C3' 91.401 -10.07 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 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 -0.344 0 N-CA-C 109.357 -0.609 . . . . 0.0 109.357 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 79.0 m -143.64 136.39 27.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 0.0 110.329 -179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 72.4 t -49.39 142.35 2.2 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.433 0 O-C-N 124.448 1.092 . . . . 0.0 109.317 179.977 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 34.9 m -53.49 173.47 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 0.0 109.241 -179.945 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -113.9 142.44 46.11 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.493 1.121 . . . . 0.0 109.975 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -113.74 148.22 18.68 Favored Glycine 0 CA--C 1.531 1.061 0 O-C-N 124.565 1.166 . . . . 0.0 110.991 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 37.7 mt-30 -94.11 163.85 13.3 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.554 0.796 . . . . 0.0 110.296 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 11.2 tptt -134.24 144.24 48.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.53 1.144 . . . . 0.0 109.3 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -108.24 162.19 14.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.506 1.129 . . . . 0.0 110.299 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -153.99 129.56 9.96 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.382 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.43 ' NH1' ' HB2' ' A' ' 11' ' ' ARG . 17.2 ttm105 -119.9 119.4 33.4 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.244 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -56.39 -53.69 54.37 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.457 1.098 . . . . 0.0 110.249 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 147.76 -67.2 0.39 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.544 1.152 . . . . 0.0 111.002 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 84.42 -102.85 2.57 Favored Glycine 0 CA--C 1.53 0.99 0 N-CA-C 110.977 -0.849 . . . . 0.0 110.977 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.6 tp10 -135.41 97.29 3.66 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.552 0.795 . . . . 0.0 110.295 -179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 8.5 ptt180 -150.43 139.62 21.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.125 . . . . 0.0 110.304 -179.946 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.3 ttt85 -88.21 -69.83 0.67 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.447 1.092 . . . . 0.0 110.298 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.568 ' HG2' ' C2 ' ' B' ' 508' ' ' ' C' . 33.7 mtm180 -132.16 48.07 2.45 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 0.0 110.332 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 2.0 m 47.1 44.16 14.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.572 1.17 . . . . 0.0 109.968 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 48.42 45.1 20.75 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.446 1.091 . . . . 0.0 110.305 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.526 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -50.63 99.28 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.554 1.159 . . . . 0.0 109.339 179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.48 ' CB ' ' CB ' ' A' ' 25' ' ' GLN . 0.9 OUTLIER -59.82 144.12 49.37 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.469 1.105 . . . . 0.0 109.217 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -65.36 -9.37 24.21 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 110.276 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -134.81 27.62 3.6 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.132 . . . . 0.0 109.295 -179.955 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.48 ' CB ' ' CB ' ' A' ' 22' ' ' ASP . 3.6 tt0 -114.66 127.0 55.53 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.452 1.095 . . . . 0.0 110.387 179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.3 t -55.17 131.99 46.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 108.232 -179.956 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.526 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -101.02 31.99 3.39 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.529 1.143 . . . . 0.0 109.298 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.613 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 13.4 t80 -128.73 -62.53 1.01 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.473 1.108 . . . . 0.0 111.014 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.499 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 31.7 p -96.11 -14.0 23.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.524 1.14 . . . . 0.0 108.313 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.409 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 81.41 23.04 0.3 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 109.293 -179.961 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.624 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 3.8 tt0 -89.06 123.02 32.96 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.492 1.12 . . . . 0.0 110.253 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 8.9 tttm -85.35 124.97 32.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.547 1.154 . . . . 0.0 109.298 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 137.47 -41.84 1.35 Allowed Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.467 1.105 . . . . 0.0 110.955 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.624 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.5 p-80 -118.83 155.98 30.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 0.755 . . . . 0.0 109.63 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.42 159.63 17.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.567 1.167 . . . . 0.0 107.958 -179.965 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.518 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.75 -37.1 75.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.438 1.086 . . . . 0.0 109.305 179.936 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.35 -12.74 45.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.54 1.15 . . . . 0.0 109.369 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . 0.445 ' OD1' ' NH1' ' A' ' 47' ' ' ARG . 2.9 t0 -126.94 25.59 6.26 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.52 1.137 . . . . 0.0 109.342 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.535 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.0 t -68.02 127.49 93.31 Favored Pre-proline 0 C--N 1.326 -0.43 0 O-C-N 124.441 1.088 . . . . 0.0 108.386 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -16.42 20.24 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.396 1.735 . . . . 0.0 110.987 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . 0.448 ' O ' ' NZ ' ' A' ' 41' ' ' LYS . 0.5 OUTLIER -85.86 -10.45 55.34 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 0.0 109.295 179.981 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.573 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.2 OUTLIER -70.13 153.46 95.29 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.458 1.099 . . . . 0.0 109.317 179.983 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 71.89 4.89 Favored 'Trans proline' 0 C--N 1.361 1.215 0 O-C-N 124.446 1.761 . . . . 0.0 110.926 -179.92 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 7.2 mtt180 -164.97 93.83 0.64 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.16 . . . . 0.0 110.295 179.949 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -139.2 176.16 21.17 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.441 1.088 . . . . 0.0 110.97 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.09 -35.76 2.81 Favored 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 120.958 -2.518 . . . . 0.0 110.994 0.122 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . 0.445 ' NH1' ' OD1' ' A' ' 38' ' ' ASP . 0.0 OUTLIER 45.26 91.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.456 1.097 . . . . 0.0 110.341 179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -111.1 157.93 14.66 Favored Glycine 0 CA--C 1.531 1.053 0 O-C-N 124.533 1.146 . . . . 0.0 111.005 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 102.58 1.61 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.564 1.823 . . . . 0.0 111.001 179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -117.52 94.94 46.72 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.509 1.13 . . . . 0.0 110.324 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 58.07 4.74 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.446 1.761 . . . . 0.0 110.955 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -161.34 153.01 19.2 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.562 1.163 . . . . 0.0 110.312 179.929 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.2 m 57.35 159.65 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.453 1.095 . . . . 0.0 110.428 -179.93 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 27.2 p -149.06 95.1 2.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 0.0 109.995 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 3.6 tt 56.18 83.93 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 0.0 109.302 -179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.6 tp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.551 1.157 . . . . 0.0 109.277 179.974 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.278 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.683 19.148 3 O4'-C4'-C3' 82.46 -16.457 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 004 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.48 " C5'" ' OP2' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.933 2 O4'-C4'-C3' 91.894 -9.718 . 0.0 OUTLIER '7D dist 1L' 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.613 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.978 1 O4'-C4'-C3' 90.913 -10.419 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.573 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.502 -2.05 2 C1'-O4'-C4' 117.291 8.545 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.568 ' C2 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.502 -2.107 3 O4'-C4'-C3' 92.167 -9.524 . 0.01 3d . 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.518 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.908 2 O4'-C4'-C3' 92.935 -8.975 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 3 C1'-O4'-C4' 116.221 7.357 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.287 -0.634 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.5 t -79.29 141.82 36.69 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.494 1.122 . . . . 0.0 110.352 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 35.0 m -138.11 167.7 21.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.553 1.158 . . . . 0.0 109.272 -179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.409 HG13 ' O ' ' A' ' 4' ' ' VAL . 14.7 p -72.83 118.4 17.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.536 1.147 . . . . 0.0 109.301 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.7 t -120.72 142.11 49.82 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 0.0 110.007 179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -157.03 151.91 23.26 Favored Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.546 1.154 . . . . 0.0 110.923 -179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -173.04 139.47 0.83 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.557 0.798 . . . . 0.0 110.264 179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.0 137.27 46.54 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.11 . . . . 0.0 109.305 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 2.2 pp0? -167.41 117.52 0.84 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.54 1.15 . . . . 0.0 110.253 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.0 p30 -59.21 129.59 42.85 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.435 1.085 . . . . 0.0 109.315 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 -62.05 135.08 57.38 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.464 1.103 . . . . 0.0 110.263 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 9.2 tm0? -66.47 96.2 0.36 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 0.0 110.261 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -137.32 -163.68 9.79 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.517 1.135 . . . . 0.0 111.034 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -92.68 85.6 1.17 Allowed Glycine 0 CA--C 1.531 1.033 0 N-CA-C 110.935 -0.866 . . . . 0.0 110.935 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 1.3 mp0 -124.66 129.7 51.02 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 0.756 . . . . 0.0 110.238 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 10.4 ptt180 -132.43 56.16 1.85 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 110.318 179.942 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 55.5 167.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 110.296 179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.522 ' HG2' ' C5 ' ' B' ' 508' ' ' ' C' . 3.0 mtt180 -135.31 53.79 1.96 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.132 . . . . 0.0 110.265 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 66.05 -72.7 0.08 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 0.0 110.011 179.938 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.454 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -163.64 28.7 0.08 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.561 1.163 . . . . 0.0 110.36 179.959 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.712 HD11 ' C2 ' ' B' ' 509' ' ' ' G' . 1.8 tm? -88.45 97.62 11.17 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 0.0 109.311 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 81.8 m-20 -71.46 164.33 26.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.464 1.102 . . . . 0.0 109.272 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -69.3 -5.84 25.66 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.567 1.167 . . . . 0.0 110.338 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 36.4 p30 -123.32 20.98 9.64 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.497 1.123 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -114.39 165.68 12.47 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 0.0 110.279 179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -90.3 132.95 35.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.433 1.083 . . . . 0.0 108.236 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.406 ' HB3' ' C6 ' ' B' ' 509' ' ' ' G' . . . -100.28 32.24 3.09 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.599 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 17.6 t80 -128.96 -63.26 0.97 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.55 1.156 . . . . 0.0 110.986 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.5 p -92.46 -22.69 19.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.549 1.156 . . . . 0.0 108.322 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.5 OUTLIER 91.67 23.08 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.522 1.139 . . . . 0.0 109.238 179.94 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.515 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.1 mm-40 -81.35 -175.93 5.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.582 1.176 . . . . 0.0 110.275 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 19.0 pttp -139.69 125.93 20.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.142 . . . . 0.0 109.352 179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.1 -37.57 2.44 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.524 1.14 . . . . 0.0 110.957 -179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.552 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 15.3 p-80 -118.16 156.24 29.07 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.543 0.79 . . . . 0.0 109.631 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.1 m95 -93.83 162.16 14.03 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.557 1.16 . . . . 0.0 108.029 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.41 ' HB1' " H1'" ' B' ' 507' ' ' ' C' . . . -59.77 -35.34 74.41 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.468 1.105 . . . . 0.0 109.259 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -69.24 -7.71 39.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.481 1.113 . . . . 0.0 109.263 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.4 t0 -129.42 16.96 5.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 0.0 109.331 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.552 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 34.3 t -61.17 132.16 92.34 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 0.0 108.305 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 0.68 8.63 Favored 'Trans proline' 0 C--N 1.359 1.094 0 O-C-N 124.541 1.811 . . . . 0.0 110.936 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 25.2 tttp -97.63 -19.54 18.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.496 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 0.2 OUTLIER -58.57 110.31 2.51 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.401 1.063 . . . . 0.0 109.287 179.966 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 151.02 38.86 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.41 1.742 . . . . 0.0 111.009 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 52.3 mtt180 63.6 95.29 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.562 1.164 . . . . 0.0 110.278 179.98 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -171.76 177.75 44.39 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.547 1.154 . . . . 0.0 111.002 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.95 174.92 50.11 Favored 'Cis proline' 0 C--N 1.359 1.099 0 C-N-CA 121.06 -2.475 . . . . 0.0 110.994 0.008 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 11.0 mtt180 62.01 165.7 0.1 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.529 1.143 . . . . 0.0 110.304 179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.5 -152.66 8.0 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.538 1.149 . . . . 0.0 110.995 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.9 178.69 6.89 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.49 1.784 . . . . 0.0 110.993 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 62.25 149.71 0.1 OUTLIER Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.57 1.169 . . . . 0.0 110.306 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.93 159.3 41.76 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.55 1.816 . . . . 0.0 110.967 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pm0 -174.24 53.32 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.523 1.139 . . . . 0.0 110.301 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.8 t -60.39 144.79 50.07 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 0.0 110.436 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 21.7 p -113.08 139.1 48.99 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.517 1.136 . . . . 0.0 109.977 -179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.0 mt 65.78 131.4 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.51 1.131 . . . . 0.0 109.237 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.6 tp . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.525 1.141 . . . . 0.0 109.308 179.952 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 0.481 " C3'" H5'' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.96 2 C5'-C4'-O4' 143.291 24.351 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.481 H5'' " C3'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.505 -1.848 3 C1'-O4'-C4' 116.648 7.831 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.599 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.955 1 O4'-C4'-C3' 90.547 -10.68 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.496 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.006 2 C1'-O4'-C4' 117.244 8.493 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.522 ' C5 ' ' HG2' ' A' ' 18' ' ' ARG . . . . . . . . 0 C3'--C2' 1.504 -1.891 1 O4'-C4'-C3' 90.331 -10.835 . 0.098 3g . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.712 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.97 1 O4'-C4'-C3' 91.093 -10.291 . 0.062 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 O4'-C4'-C3' 92.399 -9.358 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 48.8 p -132.12 134.3 45.29 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.555 1.159 . . . . 0.0 110.439 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.446 HG12 ' O ' ' A' ' 3' ' ' VAL . 70.4 t -132.78 73.96 0.42 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.252 -179.933 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.5 m -56.21 153.01 2.02 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.437 1.085 . . . . 0.0 109.195 -179.974 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 6.1 m -41.05 111.79 0.24 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.451 1.094 . . . . 0.0 109.955 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 178.27 92.5 0.08 OUTLIER Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.484 1.115 . . . . 0.0 110.988 179.921 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -128.94 165.7 20.57 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.423 0.719 . . . . 0.0 110.256 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -135.36 159.23 42.21 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.513 1.133 . . . . 0.0 109.296 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -51.72 -58.08 7.41 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.541 1.151 . . . . 0.0 110.349 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 16.0 m-20 -52.13 149.01 5.6 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.477 1.11 . . . . 0.0 109.321 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -109.06 126.39 53.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.569 1.168 . . . . 0.0 110.281 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -88.86 168.45 12.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.25 -179.951 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -92.28 -142.5 11.18 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.526 1.141 . . . . 0.0 111.039 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 155.27 -94.42 0.14 Allowed Glycine 0 CA--C 1.529 0.95 0 N-CA-C 110.999 -0.841 . . . . 0.0 110.999 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 5.0 tt0 56.79 99.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.456 0.739 . . . . 0.0 110.281 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.5 mtm180 -105.63 88.13 2.76 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.122 . . . . 0.0 110.312 179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 5.8 ttt180 -175.21 101.48 0.08 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.553 1.158 . . . . 0.0 110.266 179.964 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.451 ' O ' ' N ' ' A' ' 20' ' ' GLN . 25.6 mtm105 -112.76 59.51 0.64 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.558 1.161 . . . . 0.0 110.32 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.446 ' OG ' ' N ' ' A' ' 20' ' ' GLN . 95.6 p 38.2 -97.16 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.486 1.117 . . . . 0.0 109.962 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 23.3 mt-30 -146.08 44.63 1.25 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 0.0 110.274 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.805 HD21 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -58.55 99.26 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.414 1.071 . . . . 0.0 109.299 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.446 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -69.97 152.18 44.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.135 . . . . 0.0 109.284 -179.963 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER -65.49 -8.15 17.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.463 1.102 . . . . 0.0 110.325 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 38.8 p30 -135.79 28.57 3.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.457 1.098 . . . . 0.0 109.277 -179.935 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.426 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 4.0 tt0 -118.72 130.58 55.9 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.513 1.133 . . . . 0.0 110.3 -179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.3 t -59.96 131.62 51.44 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.487 1.117 . . . . 0.0 108.341 179.943 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.805 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -100.81 30.6 3.93 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.228 -179.924 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.2 t80 -127.06 -62.87 1.09 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.543 1.152 . . . . 0.0 110.995 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.506 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.4 p -93.5 -19.06 21.6 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.471 1.107 . . . . 0.0 108.305 179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.454 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 84.37 26.28 0.09 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.484 1.115 . . . . 0.0 109.296 179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.506 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 44.6 mt-10 -100.08 123.98 44.94 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.504 1.128 . . . . 0.0 110.254 -179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.426 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -81.87 137.34 35.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.543 1.152 . . . . 0.0 109.332 179.936 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.36 -32.35 3.24 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.532 1.145 . . . . 0.0 111.058 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.542 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 24.6 p-80 -132.26 164.87 25.45 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 0.736 . . . . 0.0 109.601 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.0 m95 -98.97 158.49 15.61 Favored 'General case' 0 C--N 1.325 -0.465 0 N-CA-C 107.941 -1.133 . . . . 0.0 107.941 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.421 ' O ' ' CD ' ' A' ' 42' ' ' LYS . . . -59.45 -34.62 72.75 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 0.0 109.298 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -65.5 -11.29 42.04 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -133.15 28.87 4.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.513 1.133 . . . . 0.0 109.281 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.542 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 49.8 t -65.9 129.71 94.32 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.463 1.102 . . . . 0.0 108.295 179.949 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.498 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 1.09 8.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.538 1.809 . . . . 0.0 110.978 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -104.86 -17.02 14.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 0.0 109.291 -179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.475 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 13.4 mtpt -60.93 153.39 65.57 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.594 1.184 . . . . 0.0 109.339 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 58.27 4.85 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.496 1.787 . . . . 0.0 111.05 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 4.0 mtm-85 55.3 81.9 0.11 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.411 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -100.31 178.7 29.25 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.473 1.108 . . . . 0.0 110.974 -179.908 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.7 Cg_endo -74.9 -47.79 0.3 Allowed 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 121.024 -2.49 . . . . 0.0 111.052 -0.08 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 39.25 87.55 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.505 1.128 . . . . 0.0 110.333 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 133.78 97.23 0.6 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.489 1.118 . . . . 0.0 111.06 -179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 -170.33 0.77 Allowed 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.508 1.793 . . . . 0.0 111.013 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.4 ttt85 -118.35 94.69 47.5 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.549 1.156 . . . . 0.0 110.323 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -46.83 0.22 Allowed 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.495 1.787 . . . . 0.0 110.987 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -124.13 167.97 13.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 0.0 110.257 -179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.0 t -72.4 124.41 25.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.531 1.144 . . . . 0.0 110.383 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 56.9 p -120.98 107.06 12.2 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.472 1.107 . . . . 0.0 109.985 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 68.25 127.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.112 . . . . 0.0 109.27 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.221 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 0.639 " H2'" ' C6 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.015 2 C5'-C4'-O4' 153.209 31.435 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.639 ' C6 ' " H2'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.925 2 O4'-C4'-C3' 90.687 -10.581 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.92 2 O4'-C4'-C3' 92.117 -9.559 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.475 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.964 2 C1'-O4'-C4' 117.047 8.274 . 0.193 7a . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.024 1 O4'-C4'-C3' 90.587 -10.652 . 0.0 OUTLIER '7D dist 3g wannabe' 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.446 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.503 -1.98 1 C1'-O4'-C4' 113.513 4.348 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.988 2 O4'-C4'-C3' 91.807 -9.781 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.342 -0.614 . . . . 0.0 109.342 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 68.0 p -137.96 138.23 38.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.526 1.142 . . . . 0.0 110.451 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.503 ' O ' HG23 ' A' ' 3' ' ' VAL . 26.8 m -142.2 103.83 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.499 1.125 . . . . 0.0 109.308 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 27.2 m -122.64 147.56 26.77 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.439 0 O-C-N 124.441 1.088 . . . . 0.0 109.303 -179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 2.9 m -168.44 141.75 3.08 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.504 1.127 . . . . 0.0 110.03 -179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -152.24 134.13 4.41 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.429 1.081 . . . . 0.0 111.014 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 2.1 pm0 -109.48 167.74 9.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.557 0.798 . . . . 0.0 110.283 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -96.14 123.19 39.67 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.52 1.138 . . . . 0.0 109.283 179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -171.36 144.59 2.01 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 0.0 110.273 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 7.9 m-20 -137.32 121.95 18.54 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.535 1.147 . . . . 0.0 109.291 -179.944 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.433 ' NH2' ' OP1' ' B' ' 506' ' ' ' U' . 2.4 mtt180 -73.68 -57.88 3.68 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.551 1.157 . . . . 0.0 110.327 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER 54.59 96.42 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.497 1.123 . . . . 0.0 110.331 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 106.14 157.1 21.85 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.482 1.114 . . . . 0.0 110.999 179.962 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 131.48 93.03 0.59 Allowed Glycine 0 CA--C 1.529 0.944 0 N-CA-C 111.038 -0.825 . . . . 0.0 111.038 -179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -154.21 141.66 19.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.428 0.722 . . . . 0.0 110.31 179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -135.18 131.62 36.98 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.449 1.093 . . . . 0.0 110.263 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.55 59.93 2.98 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.448 1.093 . . . . 0.0 110.268 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 18.3 mtm105 51.09 51.58 16.72 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 110.28 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -43.97 102.15 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.447 1.092 . . . . 0.0 109.954 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 38.55 51.95 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.511 1.132 . . . . 0.0 110.327 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.48 87.38 0.64 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 0.0 109.295 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.418 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.2 OUTLIER -54.74 149.64 10.85 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.474 1.109 . . . . 0.0 109.243 -179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 6.7 mmm180 -67.49 -7.44 25.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.518 1.136 . . . . 0.0 110.291 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.7 p30 -126.48 25.58 6.5 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.568 1.168 . . . . 0.0 109.34 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.416 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 9.0 tt0 -115.56 119.88 37.61 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 110.294 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -57.88 134.03 55.96 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 0.0 108.353 179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -100.57 31.66 3.39 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.441 1.088 . . . . 0.0 109.312 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.597 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.5 t80 -128.73 -63.3 0.98 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.525 1.141 . . . . 0.0 110.975 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.624 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.4 p -91.61 -32.63 15.43 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.548 1.155 . . . . 0.0 108.302 -179.949 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.624 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.8 OUTLIER 98.48 28.09 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.456 1.097 . . . . 0.0 109.233 179.943 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.471 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 2.0 tp10 -109.54 129.01 55.6 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.457 1.098 . . . . 0.0 110.309 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.33 146.49 27.69 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.505 1.128 . . . . 0.0 109.306 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 122.67 -27.58 5.94 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.556 1.16 . . . . 0.0 111.081 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.557 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 28.8 p-80 -136.02 161.34 35.95 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.44 0.729 . . . . 0.0 109.575 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.2 m0 -95.92 158.29 15.51 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 107.939 -1.134 . . . . 0.0 107.939 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.29 -34.5 72.36 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 109.348 179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 12.2 mptt -65.67 -11.84 48.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 1.106 . . . . 0.0 109.357 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -130.62 27.54 4.97 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.546 1.154 . . . . 0.0 109.268 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.557 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 42.0 t -65.65 132.3 94.92 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 179.942 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.454 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.03 0.92 8.33 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.564 1.823 . . . . 0.0 110.982 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -98.29 -20.01 17.47 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.486 1.117 . . . . 0.0 109.345 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.436 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 11.8 mtmt -73.49 114.06 28.26 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 0.0 109.284 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 104.23 1.87 Allowed 'Trans proline' 0 C--N 1.361 1.236 0 O-C-N 124.513 1.796 . . . . 0.0 111.043 179.983 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 11.2 ptt85 -101.69 120.49 40.42 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.432 1.082 . . . . 0.0 110.253 -179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -145.25 176.18 24.41 Favored Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.451 1.094 . . . . 0.0 111.047 179.937 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 -40.51 1.19 Allowed 'Cis proline' 0 C--N 1.36 1.175 0 C-N-CA 120.998 -2.501 . . . . 0.0 111.001 0.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -177.33 100.12 0.05 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 110.286 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 126.44 -145.13 15.56 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.512 1.133 . . . . 0.0 111.032 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.09 134.98 18.32 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.517 1.798 . . . . 0.0 110.94 -179.941 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -94.88 148.84 35.42 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.481 1.113 . . . . 0.0 110.326 179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 -51.57 0.12 Allowed 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.485 1.782 . . . . 0.0 111.025 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -174.19 163.03 3.8 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.433 1.083 . . . . 0.0 110.306 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.535 HG23 ' O ' ' A' ' 53' ' ' THR . 7.5 t -141.18 64.07 1.43 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.471 1.107 . . . . 0.0 110.348 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -169.28 139.34 2.17 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.988 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -82.12 -63.01 1.47 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.525 1.14 . . . . 0.0 109.273 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.504 1.128 . . . . 0.0 109.248 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.107 " O4'" " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.825 31.03 2 O4'-C4'-C3' 78.993 -18.934 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 007 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.4 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -2.009 2 O4'-C4'-C3' 92.804 -9.068 . 0.075 1L . 0.0 . . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.597 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.505 -1.818 1 O4'-C4'-C3' 90.337 -10.831 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.436 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 117.267 8.519 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.537 ' C2 ' " O5'" ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.978 0 C3'-C2'-O2' 102.682 -3.661 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.418 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.502 -2.054 2 C1'-O4'-C4' 116.893 8.103 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.957 2 O4'-C4'-C3' 91.537 -9.974 . 0.241 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 3.4 m -152.58 100.15 2.53 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.459 1.1 . . . . 0.0 110.378 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 7.9 p -145.94 125.34 5.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.5 1.125 . . . . 0.0 109.297 179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.469 HG13 ' O ' ' A' ' 4' ' ' VAL . 8.8 p -174.02 114.83 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.459 1.099 . . . . 0.0 109.273 179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 61.8 p -141.28 123.42 15.59 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.441 1.088 . . . . 0.0 109.943 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -78.6 -160.64 17.26 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -162.13 119.85 2.17 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.447 0.734 . . . . 0.0 110.364 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -122.3 155.84 35.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.532 1.145 . . . . 0.0 109.269 -179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -138.43 95.5 3.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 0.0 110.243 -179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -140.71 149.97 42.86 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.565 1.166 . . . . 0.0 109.295 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -175.02 164.51 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 110.342 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 4.6 tp60 -136.5 110.02 7.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.516 1.135 . . . . 0.0 110.252 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -157.87 109.38 0.4 Allowed Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.451 1.094 . . . . 0.0 110.999 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 69.77 169.7 7.33 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.974 -0.851 . . . . 0.0 110.974 179.95 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.9 tt0 -177.53 138.97 0.23 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.431 0.724 . . . . 0.0 110.343 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -137.35 145.89 43.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 110.317 -179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 26.7 mtt-85 -54.05 132.08 41.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.58 1.175 . . . . 0.0 110.297 -179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -122.29 55.43 1.14 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.547 1.154 . . . . 0.0 110.302 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER 39.01 -151.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.449 1.093 . . . . 0.0 109.961 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.441 ' O ' ' N ' ' A' ' 22' ' ' ASP . 1.3 mp0 -90.11 37.31 0.89 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 0.0 110.261 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.777 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.1 OUTLIER -60.73 83.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 0.0 109.342 179.969 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.441 ' N ' ' O ' ' A' ' 20' ' ' GLN . 0.4 OUTLIER -62.22 162.66 9.36 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 1.087 . . . . 0.0 109.29 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -65.97 -7.92 19.75 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.498 1.124 . . . . 0.0 110.306 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 19.9 m-20 -130.57 29.17 4.84 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.462 1.101 . . . . 0.0 109.358 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.499 ' O ' HD21 ' A' ' 21' ' ' LEU . 0.4 OUTLIER -118.0 126.25 51.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.309 -179.947 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.407 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 53.3 t -57.39 131.73 50.98 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.54 1.15 . . . . 0.0 108.276 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.777 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -100.08 32.33 3.0 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.236 -179.912 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.617 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 19.2 t80 -128.52 -63.08 1.0 Allowed 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.534 1.146 . . . . 0.0 110.984 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.564 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.5 p -94.92 -25.3 16.61 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.492 1.12 . . . . 0.0 108.282 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.564 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 92.67 25.49 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.416 1.072 . . . . 0.0 109.324 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.525 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 19.9 mm-40 -93.62 123.85 37.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.461 1.101 . . . . 0.0 110.323 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 1.4 tttp -82.47 124.52 30.15 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.425 1.078 . . . . 0.0 109.299 179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.38 -47.97 0.88 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.502 1.126 . . . . 0.0 111.013 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.472 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.7 p-80 -113.51 163.86 14.37 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.535 0.785 . . . . 0.0 109.558 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.7 m0 -98.12 160.21 14.44 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.539 1.149 . . . . 0.0 107.967 -179.936 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -58.97 -37.69 77.38 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.479 1.112 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -66.38 -10.41 43.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 109.346 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -129.98 27.02 5.19 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.554 1.159 . . . . 0.0 109.262 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.472 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.9 t -72.48 131.78 84.36 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.503 1.127 . . . . 0.0 108.276 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 1.05 8.2 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.548 1.815 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 7.1 tttp -92.16 -20.71 20.94 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.113 . . . . 0.0 109.289 -179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.474 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 2.3 mtmt -61.27 111.25 3.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.05 173.56 14.3 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.558 1.82 . . . . 0.0 110.955 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -50.71 124.16 10.41 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.533 1.146 . . . . 0.0 110.255 -179.91 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 157.71 -178.85 33.83 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.485 1.116 . . . . 0.0 111.007 -179.938 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 169.88 73.34 Favored 'Cis proline' 0 C--N 1.36 1.184 0 C-N-CA 121.017 -2.493 . . . . 0.0 111.026 0.019 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -133.95 85.6 2.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 110.248 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 170.59 97.32 0.11 Allowed Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.499 1.124 . . . . 0.0 111.042 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 58.44 4.87 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.545 1.813 . . . . 0.0 111.057 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 61.92 131.32 0.03 OUTLIER Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.302 -179.931 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 -43.77 0.37 Allowed 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.544 1.812 . . . . 0.0 110.988 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 3.7 tt0 47.84 93.12 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.426 1.079 . . . . 0.0 110.212 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.865 ' O ' HD23 ' A' ' 55' ' ' LEU . 28.4 m -60.26 105.03 0.37 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 0.0 110.433 179.932 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -73.05 87.96 1.39 Allowed 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.503 1.127 . . . . 0.0 109.985 -179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.865 HD23 ' O ' ' A' ' 53' ' ' THR . 0.5 OUTLIER -105.48 92.47 4.21 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 0.0 109.269 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.475 1.11 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 0.414 ' N4 ' ' H41' ' B' ' 507' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.915 1 O4'-C4'-C3' 91.596 -9.931 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.558 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.935 2 C1'-O4'-C4' 116.933 8.148 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.617 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -2.007 1 O4'-C4'-C3' 90.962 -10.384 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.474 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.505 -1.82 2 C1'-O4'-C4' 117.252 8.502 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.865 1 O4'-C4'-C3' 90.494 -10.718 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.017 2 O4'-C4'-C3' 91.436 -10.046 . 0.063 1m . 0.0 . . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.983 2 C1'-O4'-C4' 116.181 7.312 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.314 -0.624 . . . . 0.0 109.314 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . 0.473 ' O ' HG23 ' A' ' 3' ' ' VAL . 7.0 t -174.2 122.51 0.3 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.451 1.095 . . . . 0.0 110.434 179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.473 HG23 ' O ' ' A' ' 2' ' ' THR . 53.0 t -155.13 150.79 11.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.51 1.131 . . . . 0.0 109.271 -179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 7.7 p -164.57 158.8 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.489 1.118 . . . . 0.0 109.206 179.94 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 8.9 t -161.45 154.97 21.57 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.506 1.129 . . . . 0.0 110.062 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -170.66 123.78 1.08 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.583 1.177 . . . . 0.0 110.972 -179.944 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 15.6 pt20 -65.73 151.18 47.19 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.527 0.78 . . . . 0.0 110.289 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 7.8 mmtt -136.37 135.51 38.86 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.46 1.1 . . . . 0.0 109.244 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -157.62 166.91 31.62 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.542 1.151 . . . . 0.0 110.303 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 49.9 m-20 -136.41 -58.32 0.74 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.5 1.125 . . . . 0.0 109.333 179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 18.0 mtt180 55.72 104.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.475 1.109 . . . . 0.0 110.302 -179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 27.5 tt0 -111.61 -60.57 1.83 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 0.0 110.282 -179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 101.87 172.62 27.79 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.485 1.116 . . . . 0.0 110.996 179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -118.83 52.68 0.7 Allowed Glycine 0 CA--C 1.53 0.969 0 N-CA-C 110.986 -0.846 . . . . 0.0 110.986 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 2.2 tt0 -175.77 139.16 0.39 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.5 0.765 . . . . 0.0 110.324 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 3.1 tpt180 -169.55 85.27 0.14 Allowed 'General case' 0 C--N 1.323 -0.562 0 O-C-N 124.506 1.128 . . . . 0.0 110.341 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.411 ' O ' ' C ' ' A' ' 18' ' ' ARG . 16.7 ttt180 -162.84 62.47 0.2 Allowed 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.569 1.168 . . . . 0.0 110.33 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.448 ' O ' ' N ' ' A' ' 20' ' ' GLN . 1.8 ptt85 38.41 37.85 0.2 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.532 1.145 . . . . 0.0 110.269 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 19.7 t 43.54 -95.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.498 1.124 . . . . 0.0 109.972 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.448 ' N ' ' O ' ' A' ' 18' ' ' ARG . 1.3 tp60 -145.31 52.74 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.164 . . . . 0.0 110.303 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.4 110.98 1.59 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.578 1.174 . . . . 0.0 109.298 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.447 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -81.7 142.44 32.69 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.569 1.168 . . . . 0.0 109.289 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -64.38 -9.41 17.93 Favored 'General case' 0 C--N 1.327 -0.405 0 O-C-N 124.43 1.081 . . . . 0.0 110.345 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 48.4 t0 -126.06 31.66 5.4 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.508 1.13 . . . . 0.0 109.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -117.88 175.85 5.47 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.304 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.401 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 42.1 t -109.81 131.77 54.76 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.536 1.147 . . . . 0.0 108.293 179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.46 29.38 4.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.541 1.15 . . . . 0.0 109.254 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.487 ' O ' ' N1 ' ' B' ' 506' ' ' ' U' . 33.2 t80 -126.48 -65.33 0.98 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.48 1.113 . . . . 0.0 110.977 -179.93 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.581 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 27.6 p -91.86 -12.82 32.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.527 1.142 . . . . 0.0 108.276 -179.942 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.488 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 79.55 23.51 0.49 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.466 1.104 . . . . 0.0 109.331 179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.581 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 4.5 mm-40 -81.53 -175.38 5.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.268 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 22.8 tttt -141.18 124.1 16.24 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.453 1.095 . . . . 0.0 109.341 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.83 -44.63 1.19 Allowed Glycine 0 CA--C 1.532 1.11 0 O-C-N 124.489 1.118 . . . . 0.0 110.938 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.568 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.4 p-80 -110.9 164.71 12.51 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.55 0.794 . . . . 0.0 109.603 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 4.1 m95 -98.44 159.21 15.09 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.139 . . . . 0.0 107.978 -179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.459 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.23 -36.07 74.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.536 1.148 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.0 mptp? -66.89 -10.37 47.83 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 0.0 109.306 180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.1 t0 -129.13 21.79 5.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.537 1.148 . . . . 0.0 109.262 -179.937 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.568 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 37.2 t -62.37 131.14 93.71 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 108.283 -179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.442 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -74.96 0.53 8.77 Favored 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.584 1.834 . . . . 0.0 111.055 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -95.25 -20.87 18.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.541 1.151 . . . . 0.0 109.329 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.401 ' NZ ' ' N3 ' ' B' ' 507' ' ' ' C' . 6.4 mtmt -69.71 113.48 17.55 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.442 1.089 . . . . 0.0 109.263 -179.967 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 178.01 7.82 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.496 1.787 . . . . 0.0 110.971 179.978 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -70.71 122.7 20.32 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.48 1.112 . . . . 0.0 110.341 179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -179.38 177.23 48.23 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.549 1.155 . . . . 0.0 110.999 -179.943 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 -48.5 0.27 Allowed 'Cis proline' 0 C--N 1.36 1.15 0 C-N-CA 121.04 -2.483 . . . . 0.0 110.968 -0.12 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . 0.4 ' O ' ' C ' ' A' ' 48' ' ' GLY . 0.0 OUTLIER -142.29 145.79 34.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.506 1.129 . . . . 0.0 110.314 -179.967 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . 0.4 ' C ' ' O ' ' A' ' 47' ' ' ARG . . . -37.56 98.44 0.01 OUTLIER Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.566 1.167 . . . . 0.0 110.997 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 124.87 8.94 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.465 1.771 . . . . 0.0 110.975 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 12.3 tpt180 -146.93 134.18 10.18 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.512 1.132 . . . . 0.0 110.298 179.988 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 158.16 42.28 Favored 'Trans proline' 0 C--N 1.36 1.182 0 O-C-N 124.503 1.791 . . . . 0.0 110.996 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 72.0 mt-30 41.31 70.28 0.28 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.525 1.14 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.463 ' O ' HG22 ' A' ' 53' ' ' THR . 1.8 m -143.19 81.2 1.71 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 0.0 110.425 179.923 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 3.2 m -157.16 145.14 19.2 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.555 1.159 . . . . 0.0 109.995 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -143.38 -62.9 0.4 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 0.0 109.432 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 6.5 tt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.499 1.124 . . . . 0.0 109.259 179.977 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.164 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.846 32.736 3 C5'-C4'-O4' 137.266 20.047 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 4 3 . 1 . 009 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.521 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.926 3 O4'-C4'-C3' 94.094 -8.147 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.521 ' C5 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.002 1 O4'-C4'-C3' 90.02 -11.057 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.401 ' N3 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.968 2 C1'-O4'-C4' 117.057 8.285 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.954 3 O4'-C4'-C3' 92.525 -9.268 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.459 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.984 3 O4'-C4'-C3' 93.954 -8.247 . 0.21 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.095 -10.289 . 0.148 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 13.5 t -145.79 121.17 10.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.557 1.161 . . . . 0.0 110.38 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.8 p -116.36 163.44 13.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.3 m -137.57 158.85 34.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.557 1.161 . . . . 0.0 109.279 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -174.03 134.31 0.45 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.498 1.124 . . . . 0.0 110.041 179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.45 -76.21 0.13 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.442 1.089 . . . . 0.0 111.021 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -176.49 139.06 0.32 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.439 0.729 . . . . 0.0 110.315 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -167.86 113.11 0.68 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.302 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 10.1 tt0 -178.33 159.96 1.27 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.567 1.167 . . . . 0.0 110.348 -179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.8 m-20 59.83 154.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.525 1.141 . . . . 0.0 109.282 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER 179.31 102.15 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.113 . . . . 0.0 110.257 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.0 mt-30 -134.17 147.89 50.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 110.317 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -156.61 64.06 0.32 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.513 1.133 . . . . 0.0 111.053 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 123.24 122.91 2.78 Favored Glycine 0 CA--C 1.53 0.996 0 N-CA-C 110.997 -0.841 . . . . 0.0 110.997 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 6.1 mt-10 -86.37 127.64 34.84 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 0.77 . . . . 0.0 110.337 179.928 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 12.1 mtt-85 -54.64 164.25 0.78 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 0.0 110.252 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -103.24 96.36 6.72 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.524 1.14 . . . . 0.0 110.291 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.593 ' HG2' HD12 ' A' ' 21' ' ' LEU . 22.1 mtm180 49.65 40.05 18.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.505 1.128 . . . . 0.0 110.311 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.43 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -36.69 -70.09 0.1 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.386 1.054 . . . . 0.0 109.963 -179.997 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' O ' ' NE2' ' A' ' 25' ' ' GLN . 10.8 tt0 -107.55 49.6 0.8 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.47 1.106 . . . . 0.0 110.29 -179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.593 HD12 ' HG2' ' A' ' 18' ' ' ARG . 1.4 tm? -136.36 99.98 4.25 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.153 . . . . 0.0 109.297 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.465 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 8.6 m-20 -86.4 171.98 10.74 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.399 1.062 . . . . 0.0 109.258 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -69.33 -3.24 13.28 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.475 1.11 . . . . 0.0 110.33 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.6 p-10 -131.63 23.94 4.71 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.496 1.122 . . . . 0.0 109.281 -179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.463 ' HB3' HD22 ' A' ' 21' ' ' LEU . 2.9 tt0 -117.87 143.28 46.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.137 . . . . 0.0 110.358 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.0 t -71.11 129.1 38.07 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 108.313 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -97.27 33.22 2.01 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.126 . . . . 0.0 109.295 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.616 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 19.2 t80 -129.89 -63.49 0.91 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.57 1.169 . . . . 0.0 110.913 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.507 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 29.0 p -93.7 -19.49 21.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.411 1.07 . . . . 0.0 108.322 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.478 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 85.75 25.56 0.07 Allowed 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.433 1.083 . . . . 0.0 109.343 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.507 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 52.1 mt-10 -98.4 129.29 45.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 1.129 . . . . 0.0 110.354 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.417 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -85.63 139.57 31.29 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.552 1.158 . . . . 0.0 109.31 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 126.3 -39.56 1.98 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.432 1.083 . . . . 0.0 110.966 179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.573 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 22.9 p-80 -124.11 163.46 21.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.457 0.74 . . . . 0.0 109.643 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.8 m95 -98.64 161.65 13.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 0.0 108.001 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.42 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.8 -36.21 74.09 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.384 1.052 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -64.97 -13.45 57.53 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.44 1.087 . . . . 0.0 109.318 179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -129.36 29.28 5.13 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.482 1.114 . . . . 0.0 109.297 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.573 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 43.6 t -67.97 125.43 91.41 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.437 1.085 . . . . 0.0 108.29 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.526 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.02 0.24 9.15 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.49 1.784 . . . . 0.0 110.996 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -105.78 -15.67 14.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 0.0 109.239 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.622 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 31.5 mttt -54.69 152.27 13.17 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.543 1.152 . . . . 0.0 109.2 -179.918 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -47.47 0.2 Allowed 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.457 1.767 . . . . 0.0 111.006 179.945 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 3.8 ptp180 -137.52 148.18 45.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 0.0 110.306 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 150.41 176.05 23.04 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.515 1.134 . . . . 0.0 110.997 179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.89 -48.61 0.26 Allowed 'Cis proline' 0 C--N 1.36 1.132 0 C-N-CA 121.079 -2.467 . . . . 0.0 111.021 -0.155 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . 0.411 ' NH1' ' HG3' ' A' ' 51' ' ' PRO . 0.0 OUTLIER -121.05 113.28 19.82 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -48.56 155.85 1.39 Allowed Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.483 1.114 . . . . 0.0 110.976 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 111.9 3.43 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.445 1.761 . . . . 0.0 111.045 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER 49.12 93.34 0.05 OUTLIER Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.415 1.072 . . . . 0.0 110.265 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.411 ' HG3' ' NH1' ' A' ' 47' ' ' ARG . 18.3 Cg_endo -75.03 -51.66 0.12 Allowed 'Trans proline' 0 C--N 1.361 1.22 0 O-C-N 124.461 1.769 . . . . 0.0 110.994 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 11.0 mm-40 58.38 72.37 0.53 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 0.0 110.306 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 40.8 p -128.49 -56.33 1.23 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.427 1.079 . . . . 0.0 110.42 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER 59.62 153.03 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.553 1.158 . . . . 0.0 110.044 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -114.93 131.0 57.03 Favored 'General case' 0 C--N 1.323 -0.552 0 O-C-N 124.498 1.124 . . . . 0.0 109.255 -179.94 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.495 1.122 . . . . 0.0 109.313 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.199 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.893 36.702 2 C1'-O4'-C4' 91.48 -20.133 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 010 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.499 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.505 -1.837 2 O4'-C4'-C3' 93.923 -8.269 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.616 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.933 1 O4'-C4'-C3' 90.497 -10.717 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.622 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.937 2 C1'-O4'-C4' 117.248 8.497 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.004 2 O4'-C4'-C3' 91.409 -10.065 . 0.305 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.465 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 O4'-C4'-C3' 92.301 -9.428 . 0.128 1m . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.957 2 O4'-C4'-C3' 91.359 -10.101 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.336 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 7.4 m -131.49 112.92 13.08 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.528 1.143 . . . . 0.0 110.426 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.0 p -60.39 133.59 25.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.538 1.149 . . . . 0.0 109.361 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.508 ' O ' HG23 ' A' ' 4' ' ' VAL . 35.7 m -121.21 66.07 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.434 1.084 . . . . 0.0 109.323 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -141.05 154.95 46.21 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.422 1.076 . . . . 0.0 109.978 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . 166.81 171.85 33.39 Favored Glycine 0 CA--C 1.531 1.038 0 O-C-N 124.492 1.12 . . . . 0.0 111.002 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.6 pt20 -169.02 170.39 8.93 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.604 0.826 . . . . 0.0 110.266 180.0 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -139.37 138.33 36.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 0.0 109.328 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.7 mt-30 -142.63 122.85 13.81 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.452 1.095 . . . . 0.0 110.313 -179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -116.74 159.28 22.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.498 1.124 . . . . 0.0 109.254 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -127.9 165.93 19.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.554 1.159 . . . . 0.0 110.25 -179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 2.8 tt0 -103.42 166.88 10.16 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.528 1.143 . . . . 0.0 110.322 179.962 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -114.46 -117.94 3.28 Favored Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.506 1.129 . . . . 0.0 110.921 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 62.84 141.02 0.01 OUTLIER Glycine 0 CA--C 1.53 1.021 0 N-CA-C 110.943 -0.863 . . . . 0.0 110.943 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 7.1 tt0 -162.33 119.24 2.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.495 0.762 . . . . 0.0 110.213 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -127.78 142.42 51.31 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.487 1.117 . . . . 0.0 110.253 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . 0.468 ' O ' ' CB ' ' A' ' 18' ' ' ARG . 2.9 ppt_? -53.02 -37.94 61.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 0.0 110.273 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.737 ' HG2' HD12 ' A' ' 21' ' ' LEU . 15.2 mtm180 159.98 79.39 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.261 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.427 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.5 OUTLIER -38.07 96.79 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.443 1.089 . . . . 0.0 110.059 179.938 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.461 ' N ' ' O ' ' A' ' 18' ' ' ARG . 17.0 pt20 36.58 57.43 1.11 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 110.3 -179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.737 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -102.94 83.53 2.24 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 0.0 109.292 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.479 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 3.3 t0 -59.17 159.96 6.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.315 179.965 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.433 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 3.6 tpt180 -66.81 -7.53 22.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.365 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -133.19 25.87 4.2 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.533 1.145 . . . . 0.0 109.277 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.479 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.5 OUTLIER -112.13 124.5 52.57 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.48 1.112 . . . . 0.0 110.326 179.925 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.3 t -55.84 131.13 46.14 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.427 1.08 . . . . 0.0 108.31 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.476 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -99.58 32.48 2.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.495 1.122 . . . . 0.0 109.339 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.579 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 20.3 t80 -128.86 -62.96 0.99 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 0.0 110.984 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.2 p -94.2 -22.15 18.61 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.436 1.085 . . . . 0.0 108.375 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 89.08 24.81 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.482 1.114 . . . . 0.0 109.33 -179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.597 ' HB3' ' CE1' ' A' ' 34' ' ' HIS . 0.0 OUTLIER -93.72 127.86 39.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.423 1.077 . . . . 0.0 110.305 179.951 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 6.5 tttt -89.09 124.33 34.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.445 1.091 . . . . 0.0 109.326 179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 139.41 -37.95 1.69 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.492 1.12 . . . . 0.0 110.945 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.597 ' CE1' ' HB3' ' A' ' 31' ' ' GLU . 16.0 p-80 -122.83 155.86 35.75 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.466 0.745 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.2 m95 -89.28 159.39 17.43 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.559 1.162 . . . . 0.0 107.957 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.517 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.73 -33.11 71.21 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.454 1.096 . . . . 0.0 109.246 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -67.11 -10.21 47.73 Favored 'General case' 0 C--N 1.324 -0.543 0 O-C-N 124.561 1.163 . . . . 0.0 109.366 179.974 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -128.7 24.2 5.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.403 ' SG ' ' HD2' ' A' ' 40' ' ' PRO . 35.2 t -69.49 132.44 89.44 Favored Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.5 1.125 . . . . 0.0 108.329 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.403 ' HD2' ' SG ' ' A' ' 39' ' ' CYS . 18.6 Cg_endo -74.97 0.79 8.47 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.489 1.784 . . . . 0.0 111.057 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -100.3 -18.63 16.72 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 0.0 109.347 179.964 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.513 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 13.0 mtpt -66.75 112.87 10.71 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.498 1.124 . . . . 0.0 109.315 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.08 178.44 7.27 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.401 1.737 . . . . 0.0 110.968 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -140.55 79.39 1.7 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.529 1.143 . . . . 0.0 110.337 -179.967 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -100.8 177.95 28.23 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.556 1.16 . . . . 0.0 111.025 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 133.02 29.54 Favored 'Cis proline' 0 C--N 1.361 1.213 0 C-N-CA 120.982 -2.507 . . . . 0.0 111.043 0.015 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.9 tmt_? -120.97 133.96 55.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.543 1.152 . . . . 0.0 110.275 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 161.16 96.7 0.11 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.46 1.1 . . . . 0.0 110.984 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 127.68 10.91 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.521 1.8 . . . . 0.0 110.985 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -114.21 149.46 42.07 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.545 1.153 . . . . 0.0 110.325 179.956 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 176.93 9.24 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.481 1.779 . . . . 0.0 110.978 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 9.1 tp60 -117.79 100.99 7.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.113 . . . . 0.0 110.315 179.938 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.3 m -139.22 98.56 3.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.459 1.099 . . . . 0.0 110.42 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 76.6 p -125.29 119.06 27.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.095 . . . . 0.0 110.046 179.944 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -111.72 -62.09 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.482 1.113 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 0.0 109.296 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.225 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.846 32.738 2 C5'-C4'-O4' 144.229 25.021 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 4 3 . 1 . 011 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.545 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.881 3 O4'-C4'-C3' 93.73 -8.407 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.579 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.054 1 O4'-C4'-C3' 90.915 -10.418 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.513 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.902 2 C1'-O4'-C4' 117.192 8.435 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.45 ' N3 ' ' OP1' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.925 0 C3'-C2'-O2' 102.736 -3.643 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.517 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.873 2 O4'-C4'-C3' 92.209 -9.493 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . 0.444 ' C2 ' " O5'" ' B' ' 510' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.97 0 C3'-C2'-O2' 102.702 -3.654 . 0.0 OUTLIER delta 0.0 . . . . . . . . . . 2 2 . 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 -0.348 0 N-CA-C 109.35 -0.611 . . . . 0.0 109.35 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 10.8 t -166.05 144.76 5.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 0.0 110.401 -179.981 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 4.9 p -143.3 139.33 26.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.132 . . . . 0.0 109.269 -179.938 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.8 p -132.06 146.72 32.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.322 179.939 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 26.0 t -129.32 146.06 51.27 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.552 1.157 . . . . 0.0 109.975 -179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -131.24 158.83 22.88 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.492 1.12 . . . . 0.0 111.069 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -178.85 124.94 0.1 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.525 0.779 . . . . 0.0 110.368 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -157.97 146.28 18.9 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 0.0 109.319 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -150.63 106.73 3.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.484 1.115 . . . . 0.0 110.321 179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.2 p-10 -98.65 143.46 29.01 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.477 1.111 . . . . 0.0 109.28 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mtt85 -107.9 103.09 12.25 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.153 . . . . 0.0 110.272 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 5.6 pt20 -50.26 147.76 4.03 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.566 1.166 . . . . 0.0 110.313 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 138.03 -100.08 0.29 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.494 1.121 . . . . 0.0 111.06 -179.932 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -93.12 -67.36 1.08 Allowed Glycine 0 CA--C 1.53 1.028 0 N-CA-C 110.967 -0.853 . . . . 0.0 110.967 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER 46.93 72.68 0.22 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.52 0.776 . . . . 0.0 110.306 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -125.61 168.62 13.45 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.457 1.098 . . . . 0.0 110.336 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -112.03 105.29 13.65 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.442 1.088 . . . . 0.0 110.311 179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.417 ' O ' ' C ' ' A' ' 19' ' ' SER . 91.3 mtt180 -132.01 53.1 2.02 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 0.0 110.284 179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.417 ' C ' ' O ' ' A' ' 18' ' ' ARG . 1.1 t 38.15 -147.8 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.02 179.948 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 2.1 mt-30 -95.21 39.98 1.11 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 0.0 110.277 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.496 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.2 OUTLIER -63.33 87.42 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.605 1.19 . . . . 0.0 109.313 -179.984 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' HB2' ' CG ' ' A' ' 25' ' ' GLN . 16.0 m-20 -67.52 160.48 27.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.532 1.145 . . . . 0.0 109.361 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.407 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 3.4 tpt180 -67.48 -5.75 16.42 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 0.0 110.279 -179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 70.0 m-20 -133.16 26.34 4.2 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.411 1.069 . . . . 0.0 109.276 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.462 ' CG ' ' HB2' ' A' ' 22' ' ' ASP . 0.8 OUTLIER -104.45 -177.25 3.31 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.467 1.104 . . . . 0.0 110.28 -179.981 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.413 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 51.4 t -122.76 127.96 49.87 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.509 1.131 . . . . 0.0 108.301 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.496 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -95.53 32.61 1.76 Allowed 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.473 1.108 . . . . 0.0 109.355 179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.538 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 16.2 t80 -129.25 -63.68 0.93 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.509 1.13 . . . . 0.0 111.081 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.519 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 30.0 p -98.22 -7.67 28.82 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.451 1.095 . . . . 0.0 108.313 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.473 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 73.2 23.93 2.53 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.535 1.147 . . . . 0.0 109.371 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.519 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 28.7 tt0 -86.57 166.29 15.53 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.117 . . . . 0.0 110.286 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.438 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.9 OUTLIER -124.73 130.21 51.96 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.438 1.086 . . . . 0.0 109.259 -179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 128.52 -23.93 5.02 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.499 1.125 . . . . 0.0 111.019 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.555 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 32.1 p-80 -134.81 166.36 23.15 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.538 0.787 . . . . 0.0 109.558 -179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 5.2 m95 -100.95 159.2 15.41 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.547 1.154 . . . . 0.0 107.993 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . . . . . . . . . . . -57.45 -40.07 77.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.155 . . . . 0.0 109.26 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -61.9 -14.83 37.89 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.477 1.111 . . . . 0.0 109.301 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.3 t70 -126.32 27.79 6.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.488 1.117 . . . . 0.0 109.395 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.555 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 47.7 t -68.82 132.51 90.64 Favored Pre-proline 0 C--N 1.326 -0.432 0 O-C-N 124.518 1.136 . . . . 0.0 108.296 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.417 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.04 1.47 7.72 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.505 1.792 . . . . 0.0 111.002 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -101.26 -19.05 15.83 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.467 ' HG2' ' CZ ' ' A' ' 28' ' ' TYR . 0.7 OUTLIER -67.13 152.96 95.52 Favored Pre-proline 0 C--N 1.324 -0.529 0 O-C-N 124.55 1.156 . . . . 0.0 109.262 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 102.51 1.6 Allowed 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.492 1.785 . . . . 0.0 110.993 179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 2.7 mmt85 -104.0 76.84 1.39 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.1 . . . . 0.0 110.286 179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 134.31 176.75 14.52 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.527 1.142 . . . . 0.0 111.0 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.97 156.29 99.92 Favored 'Cis proline' 0 C--N 1.36 1.181 0 C-N-CA 121.052 -2.478 . . . . 0.0 110.991 -0.075 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 72.09 97.81 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 110.304 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -38.81 99.3 0.01 OUTLIER Glycine 0 CA--C 1.529 0.956 0 O-C-N 124.552 1.157 . . . . 0.0 111.008 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.05 56.47 4.29 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.488 1.783 . . . . 0.0 111.0 -179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . 0.456 ' CG ' ' HD2' ' A' ' 51' ' ' PRO . 12.0 ttp180 -46.75 139.98 6.23 Favored Pre-proline 0 C--N 1.324 -0.507 0 O-C-N 124.424 1.078 . . . . 0.0 110.213 -179.941 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . 0.456 ' HD2' ' CG ' ' A' ' 50' ' ' ARG . 18.5 Cg_endo -74.98 154.76 42.8 Favored 'Trans proline' 0 C--N 1.361 1.217 0 O-C-N 124.452 1.764 . . . . 0.0 111.087 179.927 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.3 mm-40 -101.75 170.53 8.1 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.465 1.103 . . . . 0.0 110.276 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 10.1 t -84.9 135.1 34.21 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.436 1.085 . . . . 0.0 110.361 179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 9.7 m -95.54 101.34 13.04 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 0.0 109.983 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -103.64 -63.49 1.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 0.0 109.329 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.439 1.087 . . . . 0.0 109.288 179.955 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.182 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.828 31.259 2 C5'-C4'-O4' 144.517 25.227 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 012 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.546 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.884 3 O4'-C4'-C3' 93.873 -8.305 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.546 ' C5 ' " H2'" ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.964 1 O4'-C4'-C3' 89.988 -11.08 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.036 2 C1'-O4'-C4' 117.198 8.442 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.449 ' N3 ' ' OP1' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.505 -1.848 0 C3'-C2'-O2' 102.707 -3.653 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.418 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 116.888 8.098 . 0.0 OUTLIER '7D dist 1m' 0.0 . . . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.967 2 O4'-C4'-C3' 92.016 -9.632 . 0.743 7a . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.347 -0.612 . . . . 0.0 109.347 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 63.3 p -124.53 72.71 1.21 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.492 1.12 . . . . 0.0 110.354 -179.936 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 9.9 p -172.36 136.63 0.28 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.495 1.122 . . . . 0.0 109.312 179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 74.4 t -134.36 101.31 3.52 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.536 1.148 . . . . 0.0 109.266 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 27.7 p -122.82 150.51 42.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.502 1.126 . . . . 0.0 109.983 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -153.43 71.69 0.28 Allowed Glycine 0 CA--C 1.531 1.093 0 O-C-N 124.56 1.163 . . . . 0.0 110.99 179.97 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 6.0 mt-30 -152.51 104.28 2.89 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.518 0.775 . . . . 0.0 110.315 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 2.3 tttp -116.78 73.54 0.87 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.535 1.147 . . . . 0.0 109.28 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -146.69 104.22 3.72 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.474 1.109 . . . . 0.0 110.289 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.5 t0 -161.72 157.41 24.33 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.541 1.151 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -179.02 98.84 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.482 1.113 . . . . 0.0 110.33 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.3 mt-30 -176.17 150.19 0.93 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.534 1.146 . . . . 0.0 110.295 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 166.19 130.31 1.14 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.579 1.174 . . . . 0.0 110.929 -179.957 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -157.87 56.06 0.37 Allowed Glycine 0 CA--C 1.53 0.987 0 N-CA-C 111.0 -0.84 . . . . 0.0 111.0 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . 0.422 ' OE1' ' N3 ' ' B' ' 508' ' ' ' C' . 1.2 mt-10 -167.14 171.54 10.82 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.518 0.775 . . . . 0.0 110.399 -179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? -74.15 -55.47 6.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.496 1.122 . . . . 0.0 110.273 -179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 176.68 85.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 0.0 110.339 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.655 ' HG2' HD12 ' A' ' 21' ' ' LEU . 0.1 OUTLIER 42.2 69.96 0.32 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.456 1.098 . . . . 0.0 110.274 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -42.29 96.36 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 0.0 110.007 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.451 ' N ' ' O ' ' A' ' 18' ' ' ARG . 13.9 mt-30 38.8 51.97 1.85 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.528 1.143 . . . . 0.0 110.296 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.694 HD13 ' O ' ' A' ' 21' ' ' LEU . 1.3 tm? -106.98 87.19 2.45 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.443 1.089 . . . . 0.0 109.359 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.3 OUTLIER -49.83 149.03 2.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.418 1.074 . . . . 0.0 109.398 179.962 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 14.5 mmm180 -67.9 -6.31 21.22 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.506 1.129 . . . . 0.0 110.297 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 6.7 t0 -131.23 24.78 4.88 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.481 1.113 . . . . 0.0 109.233 -179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.452 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 46.0 tt0 -118.72 137.2 53.5 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.396 1.06 . . . . 0.0 110.308 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.7 t -59.53 131.06 49.8 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 108.298 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.41 ' HB2' HD21 ' A' ' 21' ' ' LEU . . . -101.06 30.92 3.84 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.577 1.173 . . . . 0.0 109.36 179.93 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.598 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 22.2 t80 -126.45 -62.01 1.17 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.475 1.11 . . . . 0.0 111.053 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.556 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -93.7 -25.44 17.46 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.492 1.12 . . . . 0.0 108.31 179.948 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.556 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 92.18 26.98 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.147 . . . . 0.0 109.337 -179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.494 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.85 110.85 22.96 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 0.0 110.354 -179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.452 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 11.6 pttt -70.12 123.8 22.5 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.595 1.184 . . . . 0.0 109.314 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 140.62 -56.47 0.61 Allowed Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.432 1.082 . . . . 0.0 110.981 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.504 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.1 p-80 -105.48 155.75 18.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.493 0.761 . . . . 0.0 109.584 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -88.96 160.56 17.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.579 1.174 . . . . 0.0 107.984 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.492 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -60.57 -32.82 71.89 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 109.34 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -68.58 -8.67 43.84 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 0.0 109.315 179.964 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.3 t0 -130.15 20.16 5.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.537 1.148 . . . . 0.0 109.321 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.504 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -62.23 125.02 84.63 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.48 1.112 . . . . 0.0 108.272 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 0.41 8.93 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.528 1.804 . . . . 0.0 111.006 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -110.09 14.57 22.88 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 0.0 109.184 -179.899 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.449 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.6 OUTLIER -105.02 105.19 50.56 Favored Pre-proline 0 C--N 1.324 -0.533 0 O-C-N 124.526 1.141 . . . . 0.0 109.291 179.994 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -175.08 2.18 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.521 1.8 . . . . 0.0 111.068 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER 59.19 153.22 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.556 1.16 . . . . 0.0 110.311 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 163.64 176.36 35.49 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.501 1.126 . . . . 0.0 111.0 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 177.25 39.83 Favored 'Cis proline' 0 C--N 1.36 1.183 0 C-N-CA 121.007 -2.497 . . . . 0.0 111.055 -0.048 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.1 mpp_? -51.53 147.26 6.42 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 110.306 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 163.38 96.76 0.11 Allowed Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.528 1.142 . . . . 0.0 111.031 179.955 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 125.68 9.49 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.448 1.762 . . . . 0.0 111.004 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 3.2 mtm-85 -83.94 133.71 45.37 Favored Pre-proline 0 C--N 1.326 -0.442 0 O-C-N 124.516 1.135 . . . . 0.0 110.278 -179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.94 71.31 5.0 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.482 1.78 . . . . 0.0 111.047 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -133.83 113.35 12.17 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 110.247 -179.939 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 5.6 m -48.39 125.6 9.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.493 1.121 . . . . 0.0 110.423 179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -83.75 145.08 28.91 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 0.0 109.991 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 10.3 mt -62.01 169.08 2.83 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.51 1.131 . . . . 0.0 109.24 -179.94 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 1.3 pp . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.476 1.11 . . . . 0.0 109.327 179.957 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 1 O4'--C4' 1.508 4.589 1 C5'-C4'-O4' 143.882 24.773 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 013 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.536 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.974 3 O4'-C4'-C3' 93.718 -8.416 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.598 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.967 1 O4'-C4'-C3' 90.792 -10.506 . 0.0 OUTLIER zeta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.449 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -2.011 2 C1'-O4'-C4' 117.261 8.512 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.475 " O5'" ' C2 ' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -2.025 0 C3'-C2'-O2' 102.686 -3.66 OUTLIER-DELTA 0.0 OUTLIER delta 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.566 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.503 -1.961 2 C1'-O4'-C4' 117.211 8.456 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.896 2 O4'-C4'-C3' 91.567 -9.952 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.337 0 N-CA-C 109.315 -0.624 . . . . 0.0 109.315 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 35.7 p -126.0 67.93 1.19 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 0.0 110.372 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.776 HG12 HG23 ' A' ' 4' ' ' VAL . 78.3 t 63.9 148.03 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.436 1.085 . . . . 0.0 109.296 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.776 HG23 HG12 ' A' ' 3' ' ' VAL . 73.1 t 63.81 105.5 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.515 1.135 . . . . 0.0 109.33 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -170.16 88.9 0.15 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 0.0 110.03 -179.959 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -132.43 87.19 0.28 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.566 1.166 . . . . 0.0 110.994 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -135.31 135.28 40.67 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.446 0.733 . . . . 0.0 110.302 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -145.17 141.47 28.75 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.545 1.153 . . . . 0.0 109.341 179.94 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -141.47 100.44 3.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.556 1.16 . . . . 0.0 110.298 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 5.5 p-10 -175.66 115.92 0.14 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 0.0 109.313 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -135.56 160.55 38.12 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.519 1.137 . . . . 0.0 110.303 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -147.62 142.47 26.83 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.546 1.154 . . . . 0.0 110.328 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 171.83 75.7 0.04 OUTLIER Glycine 0 CA--C 1.531 1.092 0 O-C-N 124.576 1.173 . . . . 0.0 110.959 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 173.87 -137.08 3.86 Favored Glycine 0 CA--C 1.53 1.013 0 N-CA-C 111.047 -0.821 . . . . 0.0 111.047 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -141.21 115.12 9.12 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 0.763 . . . . 0.0 110.318 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -169.99 94.44 0.25 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.598 1.186 . . . . 0.0 110.299 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.02 118.98 32.06 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.467 1.104 . . . . 0.0 110.341 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.402 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 45.4 mtm-85 -79.44 55.14 1.87 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.533 1.146 . . . . 0.0 110.295 -179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER 43.8 56.07 4.79 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.57 1.169 . . . . 0.0 110.04 -179.956 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER 38.84 45.76 0.98 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 0.0 110.279 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.69 HD11 ' C2 ' ' B' ' 509' ' ' ' G' . 0.4 OUTLIER -85.41 86.68 7.36 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.449 1.093 . . . . 0.0 109.281 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.471 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 0.8 OUTLIER -41.51 145.11 0.3 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.495 1.122 . . . . 0.0 109.31 179.951 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -67.09 -6.85 19.18 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.412 1.07 . . . . 0.0 110.314 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -131.24 27.3 4.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.506 1.129 . . . . 0.0 109.228 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.483 ' O ' HD21 ' A' ' 21' ' ' LEU . 33.4 tt0 -118.17 130.66 56.23 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.544 1.152 . . . . 0.0 110.269 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 49.4 t -57.21 131.46 50.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.514 1.134 . . . . 0.0 108.299 179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -101.16 30.76 3.97 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.485 1.115 . . . . 0.0 109.298 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.604 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.2 t80 -126.07 -62.03 1.19 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.494 1.121 . . . . 0.0 111.063 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.552 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 29.0 p -94.55 -23.76 17.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.172 . . . . 0.0 108.34 179.932 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.552 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 91.47 25.93 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.131 . . . . 0.0 109.238 179.908 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.52 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -95.47 125.25 39.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.25 -179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -83.33 127.45 33.67 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.502 1.126 . . . . 0.0 109.34 179.931 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 136.55 -52.57 0.77 Allowed Glycine 0 CA--C 1.531 1.09 0 O-C-N 124.575 1.172 . . . . 0.0 110.954 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.447 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 13.5 p-80 -108.65 156.03 20.02 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.54 0.788 . . . . 0.0 109.592 -179.95 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.0 m95 -90.15 161.27 15.83 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.525 1.141 . . . . 0.0 108.05 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.462 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -60.05 -33.22 71.75 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 109.358 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 17.6 mttt -67.25 -10.1 47.27 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.469 1.106 . . . . 0.0 109.326 179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -130.25 25.38 5.19 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.112 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.447 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.4 t -68.42 126.45 92.72 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 0.0 108.28 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 0.39 8.98 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.449 1.762 . . . . 0.0 110.991 -179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -98.98 -18.84 17.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.476 1.11 . . . . 0.0 109.271 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.47 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 4.9 mmtt -42.9 153.51 0.33 Allowed Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.333 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 108.71 2.78 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.388 1.731 . . . . 0.0 110.985 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -120.62 86.4 2.56 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.565 1.165 . . . . 0.0 110.259 -179.976 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 66.59 175.94 7.1 Favored Glycine 0 CA--C 1.531 1.052 0 O-C-N 124.487 1.117 . . . . 0.0 111.002 179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 146.26 86.19 Favored 'Cis proline' 0 C--N 1.36 1.145 0 C-N-CA 121.014 -2.494 . . . . 0.0 111.028 -0.036 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -66.7 107.54 2.18 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.516 1.135 . . . . 0.0 110.288 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -137.53 158.05 24.32 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.467 1.105 . . . . 0.0 111.013 179.959 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 143.05 28.69 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.484 1.781 . . . . 0.0 110.956 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 9.3 ptt-85 -48.66 148.51 3.57 Favored Pre-proline 0 C--N 1.324 -0.523 0 O-C-N 124.538 1.148 . . . . 0.0 110.228 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 78.98 2.77 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.492 1.785 . . . . 0.0 111.001 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -146.26 82.94 1.61 Allowed 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.505 1.128 . . . . 0.0 110.288 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 69.2 p -119.65 173.55 6.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.508 1.13 . . . . 0.0 110.396 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 11.2 t 59.14 105.08 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.134 . . . . 0.0 109.998 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 4.1 mp -109.74 -63.98 1.31 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.488 1.117 . . . . 0.0 109.315 179.937 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 4.7 mp . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.541 1.15 . . . . 0.0 109.31 -179.979 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.223 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.767 26.188 3 O4'-C4'-C3' 79.547 -18.538 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 014 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.409 ' C6 ' ' C6 ' ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.926 3 O4'-C4'-C3' 93.803 -8.355 . 0.029 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.604 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.968 1 O4'-C4'-C3' 90.248 -10.895 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.47 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.979 2 C1'-O4'-C4' 117.351 8.613 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.486 " H3'" " C5'" ' B' ' 509' ' ' ' G' . . . . . . . . 0 C3'--C2' 1.504 -1.953 2 O4'-C4'-C3' 91.28 -10.157 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.69 ' C2 ' HD11 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.898 2 C1'-O4'-C4' 117.25 8.5 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 O4'-C4'-C3' 92.495 -9.29 . 0.01 5d . 0.0 . . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.295 -0.632 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 15.7 m -154.73 146.17 23.06 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.4 1.063 . . . . 0.0 110.356 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 66.6 t -96.11 146.36 7.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 35.5 m -130.41 147.34 33.17 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.488 1.117 . . . . 0.0 109.318 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 73.6 m -141.81 161.74 37.21 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.429 1.081 . . . . 0.0 109.943 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -89.35 -153.3 27.53 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.458 1.099 . . . . 0.0 111.038 179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 27.0 pt20 -174.72 122.43 0.25 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.552 0.795 . . . . 0.0 110.315 179.945 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 13.2 tttt -62.53 142.09 58.13 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 0.0 109.251 -179.964 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -114.56 161.23 18.32 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.484 1.115 . . . . 0.0 110.252 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 10.2 p-10 -158.38 159.14 35.48 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.507 1.129 . . . . 0.0 109.334 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -74.45 108.74 7.41 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 0.0 110.323 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -150.05 97.3 2.55 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.482 1.114 . . . . 0.0 110.294 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -85.24 127.75 8.37 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.553 1.158 . . . . 0.0 111.004 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -128.19 115.66 2.12 Favored Glycine 0 CA--C 1.53 0.995 0 N-CA-C 110.994 -0.842 . . . . 0.0 110.994 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -90.64 76.15 6.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.518 0.776 . . . . 0.0 110.28 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -124.18 123.37 40.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 110.351 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.4 ptt180 -130.06 51.54 2.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.106 . . . . 0.0 110.283 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 89.8 mtm-85 -100.82 60.29 0.95 Allowed 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.524 1.14 . . . . 0.0 110.341 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.7 m 38.71 -150.21 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.553 1.158 . . . . 0.0 110.045 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 3.1 tt0 -91.66 31.28 1.21 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.534 1.146 . . . . 0.0 110.288 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.653 HD11 ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -60.66 94.79 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.451 1.094 . . . . 0.0 109.313 -179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.463 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 1.8 t70 -62.02 148.27 44.54 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.471 1.107 . . . . 0.0 109.338 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -66.11 -9.41 30.97 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.496 1.123 . . . . 0.0 110.274 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 52.6 m-20 -127.99 27.24 5.71 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.555 1.159 . . . . 0.0 109.299 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . . . . . . . . . 15.2 mt-30 -110.16 -177.14 3.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.547 1.155 . . . . 0.0 110.257 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.6 t -116.97 139.41 50.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 108.323 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.653 ' HB2' HD11 ' A' ' 21' ' ' LEU . . . -106.25 31.33 5.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.481 1.113 . . . . 0.0 109.307 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.607 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 23.6 t80 -128.87 -62.68 1.0 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 110.974 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.554 ' SG ' ' CG ' ' A' ' 31' ' ' GLU . 30.0 p -96.43 -22.33 17.21 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.517 1.136 . . . . 0.0 108.292 -179.94 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.545 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 90.77 23.4 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.43 1.081 . . . . 0.0 109.307 -179.988 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.554 ' CG ' ' SG ' ' A' ' 29' ' ' CYS . 14.9 mm-40 -78.25 -179.1 6.03 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.523 1.14 . . . . 0.0 110.314 -179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 16.0 ttpt -137.92 118.47 13.91 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.478 1.111 . . . . 0.0 109.287 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 133.98 -44.75 1.16 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.516 1.135 . . . . 0.0 111.039 -179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.578 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 8.8 p-80 -107.26 157.08 18.19 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.465 0.744 . . . . 0.0 109.54 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m0 -92.6 168.87 10.94 Favored 'General case' 0 C--N 1.326 -0.447 0 N-CA-C 107.959 -1.126 . . . . 0.0 107.959 -179.961 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.729 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -56.23 -47.49 78.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.513 1.133 . . . . 0.0 109.35 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 9.1 mmtt -66.0 -10.35 38.83 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.432 1.083 . . . . 0.0 109.3 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 10.3 t0 -116.84 14.2 15.16 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.463 1.102 . . . . 0.0 109.32 179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.578 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.8 t -68.81 120.2 74.41 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.522 1.138 . . . . 0.0 108.276 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -0.04 9.49 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.44 1.758 . . . . 0.0 111.014 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -90.94 -15.16 30.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.59 1.181 . . . . 0.0 109.298 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.413 ' CE ' ' O ' ' A' ' 36' ' ' ALA . 0.3 OUTLIER -105.49 153.58 39.69 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.491 1.119 . . . . 0.0 109.316 -179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 44' ' ' ARG . 18.2 Cg_endo -75.04 167.63 26.58 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.504 1.792 . . . . 0.0 111.012 -179.947 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.402 ' C ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER -38.78 143.69 0.14 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.464 1.103 . . . . 0.0 110.323 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -164.89 -178.51 38.27 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.49 1.118 . . . . 0.0 111.035 179.97 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 -179.81 27.93 Favored 'Cis proline' 0 C--N 1.36 1.146 0 C-N-CA 120.997 -2.501 . . . . 0.0 111.058 -0.097 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 3.3 mtt180 42.77 89.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.087 . . . . 0.0 110.347 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -116.64 107.52 1.63 Allowed Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.517 1.135 . . . . 0.0 110.971 -179.93 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 174.06 13.44 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.493 1.786 . . . . 0.0 110.947 -179.953 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 88.3 mtt-85 -113.79 149.23 41.44 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.469 1.106 . . . . 0.0 110.336 179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 171.5 18.2 Favored 'Trans proline' 0 C--N 1.359 1.112 0 O-C-N 124.461 1.769 . . . . 0.0 110.975 -179.979 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -89.28 59.48 4.89 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.551 1.157 . . . . 0.0 110.309 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.445 ' O ' HG22 ' A' ' 53' ' ' THR . 20.6 m -124.33 63.76 1.09 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 110.429 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . 0.429 ' O ' ' C ' ' A' ' 55' ' ' LEU . 30.7 t -90.91 -48.63 6.89 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.125 . . . . 0.0 109.992 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . 0.429 ' C ' ' O ' ' A' ' 54' ' ' SER . 0.6 OUTLIER 37.85 62.97 0.85 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.506 1.129 . . . . 0.0 109.305 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.475 1.109 . . . . 0.0 109.302 -179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 0.5 ' C4 ' ' C4 ' ' B' ' 505' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.895 3 C5'-C4'-O4' 140.407 22.291 OUTLIER-DELTA 0.0 '__' . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.5 ' C4 ' ' C4 ' ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.958 2 C1'-O4'-C4' 117.216 8.462 . 0.0 OUTLIER delta-1 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.607 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.898 1 O4'-C4'-C3' 90.665 -10.596 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.709 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.931 2 O4'-C4'-C3' 94.043 -8.184 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.51 ' H41' HD12 ' A' ' 21' ' ' LEU . . . . . . . . 0 C3'--C2' 1.504 -1.914 2 O4'-C4'-C3' 92.756 -9.103 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.729 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.505 -1.862 1 C1'-O4'-C4' 114.798 5.776 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.017 2 O4'-C4'-C3' 91.688 -9.866 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.345 -0.613 . . . . 0.0 109.345 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 70.7 p -142.71 86.72 1.95 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.464 1.102 . . . . 0.0 110.421 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.493 ' O ' HG13 ' A' ' 3' ' ' VAL . 15.0 p -146.95 60.2 0.09 OUTLIER 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.519 1.137 . . . . 0.0 109.251 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 10.6 p -79.47 128.85 38.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.48 1.113 . . . . 0.0 109.347 179.94 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 59.5 p -176.44 149.37 0.81 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.524 1.14 . . . . 0.0 110.034 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -113.18 135.8 12.92 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.538 1.149 . . . . 0.0 110.935 -179.908 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 4.6 mp0 -149.39 151.28 33.79 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.458 0.74 . . . . 0.0 110.268 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -148.98 167.37 25.96 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.467 1.104 . . . . 0.0 109.333 179.931 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.3 tp60 -154.63 143.09 20.58 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.424 1.077 . . . . 0.0 110.344 179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -147.38 113.19 5.74 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.411 1.07 . . . . 0.0 109.309 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -155.88 80.43 1.0 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.498 1.124 . . . . 0.0 110.34 -179.943 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 7.8 mm100 -135.52 112.11 9.99 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -118.15 174.71 15.4 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.545 1.153 . . . . 0.0 110.969 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -43.98 -91.3 0.01 OUTLIER Glycine 0 CA--C 1.53 1.018 0 N-CA-C 111.017 -0.833 . . . . 0.0 111.017 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -169.52 148.26 3.73 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.528 0.781 . . . . 0.0 110.288 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 6.2 ttt-85 61.26 102.04 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.574 1.171 . . . . 0.0 110.256 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -96.34 159.22 15.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.421 1.076 . . . . 0.0 110.306 179.935 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.489 ' O ' ' CB ' ' A' ' 21' ' ' LEU . 13.8 mtm180 -86.81 48.56 1.66 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.45 1.094 . . . . 0.0 110.316 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.407 ' O ' ' C ' ' A' ' 20' ' ' GLN . 23.3 p 44.65 59.09 3.52 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 0.0 109.996 -179.938 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.407 ' C ' ' O ' ' A' ' 19' ' ' SER . 0.1 OUTLIER 38.56 42.53 0.58 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.527 1.142 . . . . 0.0 110.303 179.962 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.503 ' HG ' ' HB2' ' A' ' 27' ' ' ALA . 0.3 OUTLIER -94.95 101.15 12.91 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.448 1.093 . . . . 0.0 109.315 -179.98 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.486 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 1.3 m-20 -81.88 167.31 19.12 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.426 1.079 . . . . 0.0 109.318 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -69.78 -3.76 16.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.462 1.101 . . . . 0.0 110.318 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -130.61 20.95 5.11 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.509 1.13 . . . . 0.0 109.273 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.427 ' HA ' ' HA ' ' A' ' 32' ' ' LYS . 14.2 tt0 -115.26 150.58 35.97 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.576 1.173 . . . . 0.0 110.275 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 53.2 t -78.42 130.59 36.27 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.465 1.103 . . . . 0.0 108.275 179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . 0.503 ' HB2' ' HG ' ' A' ' 21' ' ' LEU . . . -99.26 32.01 2.88 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.502 1.126 . . . . 0.0 109.309 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.586 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 24.4 t80 -127.43 -62.67 1.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 0.0 111.004 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.604 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 27.1 p -93.05 -29.24 15.91 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.544 1.153 . . . . 0.0 108.265 -179.951 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.604 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.1 OUTLIER 96.53 26.96 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.498 1.124 . . . . 0.0 109.295 -179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.48 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 12.1 mt-10 -102.77 132.45 48.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 110.32 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.427 ' HA ' ' HA ' ' A' ' 25' ' ' GLN . 0.0 OUTLIER -87.57 140.66 29.3 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.522 1.139 . . . . 0.0 109.332 179.965 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 125.61 -39.24 2.09 Favored Glycine 0 CA--C 1.531 1.031 0 O-C-N 124.59 1.181 . . . . 0.0 111.051 -179.979 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.514 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 23.9 p-80 -123.91 159.86 28.77 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 0.75 . . . . 0.0 109.546 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.3 m95 -95.54 161.57 14.0 Favored 'General case' 0 C--N 1.326 -0.427 0 N-CA-C 107.97 -1.122 . . . . 0.0 107.97 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.503 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.88 -34.15 72.78 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 0.0 109.328 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 2.1 mptp? -67.26 -9.52 41.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.534 1.146 . . . . 0.0 109.321 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -130.95 24.12 4.96 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.538 1.149 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.514 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.5 t -66.34 132.02 94.33 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.573 1.17 . . . . 0.0 108.394 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 0.7 8.56 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.465 1.771 . . . . 0.0 110.991 -179.973 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -96.11 -20.53 18.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 0.0 109.299 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.421 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.6 OUTLIER -67.22 112.83 11.04 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.486 1.116 . . . . 0.0 109.298 -179.999 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.9 69.23 5.52 Favored 'Trans proline' 0 C--N 1.359 1.081 0 O-C-N 124.542 1.812 . . . . 0.0 111.006 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -74.84 132.71 41.73 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.518 1.136 . . . . 0.0 110.316 179.96 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 149.48 -178.88 26.71 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.546 1.154 . . . . 0.0 111.014 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.08 -53.75 0.15 OUTLIER 'Cis proline' 0 C--N 1.36 1.168 0 C-N-CA 120.991 -2.504 . . . . 0.0 110.992 0.125 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -57.97 145.76 34.82 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.551 1.157 . . . . 0.0 110.34 -179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -169.38 -145.64 4.72 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.474 1.109 . . . . 0.0 110.989 -179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 58.46 4.89 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.518 1.799 . . . . 0.0 110.975 -179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -154.08 147.52 18.36 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.483 1.114 . . . . 0.0 110.311 -179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 156.19 42.86 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.522 1.801 . . . . 0.0 110.999 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.1 pt20 -101.62 68.05 1.15 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.445 1.09 . . . . 0.0 110.293 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 13.4 t -49.54 144.85 5.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 0.0 110.41 179.946 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -146.31 163.04 36.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.59 1.181 . . . . 0.0 110.008 179.962 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.86 179.89 7.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 0.0 109.285 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.462 1.101 . . . . 0.0 109.299 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.89 2 O4'-C4'-C3' 89.817 -11.202 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.942 2 O4'-C4'-C3' 93.151 -8.821 . 0.177 1a . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.586 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.502 -2.084 1 O4'-C4'-C3' 90.574 -10.661 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.421 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.934 2 C1'-O4'-C4' 117.206 8.452 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . 0.536 ' C2 ' ' OP1' ' B' ' 508' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.503 -1.982 1 C1'-O4'-C4' 113.429 4.254 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.503 ' O6 ' ' CB ' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.504 -1.937 1 O4'-C4'-C3' 90.518 -10.702 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.941 3 O4'-C4'-C3' 91.598 -9.93 . 0.059 &a . 0.0 . . . . . . . . . . 1 1 . 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 -0.302 0 N-CA-C 109.279 -0.637 . . . . 0.0 109.279 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 9.7 t -169.41 141.4 2.45 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 0.0 110.465 -179.994 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 28.3 m -132.63 152.46 36.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 0.0 109.289 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 34.5 m -148.62 120.07 1.4 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.466 1.104 . . . . 0.0 109.296 -179.953 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -167.45 137.62 2.87 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.559 1.162 . . . . 0.0 110.006 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -174.25 -175.51 41.91 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.56 1.163 . . . . 0.0 111.041 179.932 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -107.98 162.18 14.26 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.53 0.782 . . . . 0.0 110.346 179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 6.5 mtmt -149.6 100.29 2.97 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.489 1.118 . . . . 0.0 109.326 179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.8 tp60 -107.77 125.43 51.41 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.528 1.143 . . . . 0.0 110.284 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 4.3 t70 -117.59 128.01 54.52 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.112 . . . . 0.0 109.41 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -104.3 106.73 17.34 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.505 1.128 . . . . 0.0 110.313 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -44.7 132.92 6.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.493 1.121 . . . . 0.0 110.341 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 92.83 -169.82 31.5 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.455 1.097 . . . . 0.0 111.03 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -163.31 -105.26 0.19 Allowed Glycine 0 CA--C 1.531 1.062 0 N-CA-C 110.993 -0.843 . . . . 0.0 110.993 -179.958 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -72.56 151.07 42.61 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.519 0.776 . . . . 0.0 110.281 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 2.6 ttp85 -106.38 -57.93 1.99 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 0.0 110.28 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 7.6 mtp180 -159.73 89.08 0.87 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.524 1.14 . . . . 0.0 110.259 -179.984 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.0 mtt180 -127.03 62.75 1.33 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.484 1.115 . . . . 0.0 110.328 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.403 ' O ' ' C ' ' A' ' 20' ' ' GLN . 0.3 OUTLIER -42.29 98.8 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 0.0 110.007 179.939 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.403 ' C ' ' O ' ' A' ' 19' ' ' SER . 3.6 tt0 38.88 53.35 2.0 Allowed 'General case' 0 C--N 1.327 -0.396 0 O-C-N 124.467 1.104 . . . . 0.0 110.312 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.547 HD13 ' O ' ' A' ' 21' ' ' LEU . 1.0 OUTLIER -108.28 85.01 2.03 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.159 . . . . 0.0 109.317 179.952 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.462 ' O ' ' N2 ' ' B' ' 509' ' ' ' G' . 6.5 m-20 -56.35 158.16 4.44 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.529 1.143 . . . . 0.0 109.256 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 20.9 mmm180 -68.99 -5.8 23.91 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 0.0 110.313 179.959 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 9.7 m-20 -128.69 21.54 5.96 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.411 1.069 . . . . 0.0 109.271 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.498 ' O ' HD21 ' A' ' 21' ' ' LEU . 40.0 tt0 -113.23 129.13 56.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 0.0 110.356 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 52.5 t -57.57 130.23 45.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.484 1.115 . . . . 0.0 108.301 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.71 31.93 2.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.472 1.107 . . . . 0.0 109.331 179.969 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.609 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 21.6 t80 -127.4 -62.73 1.08 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.018 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.648 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.8 p -92.79 -33.71 14.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.537 1.148 . . . . 0.0 108.292 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.648 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 1.1 ttmt 100.04 29.42 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.106 . . . . 0.0 109.189 179.972 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.536 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.6 OUTLIER -105.59 123.91 48.68 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 110.278 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -79.78 136.94 36.86 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.447 1.092 . . . . 0.0 109.287 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 130.29 -42.97 1.34 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.538 1.149 . . . . 0.0 110.988 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.547 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 18.5 p-80 -120.34 156.15 31.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 0.757 . . . . 0.0 109.55 -179.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 2.3 m0 -91.19 161.37 15.1 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.506 1.129 . . . . 0.0 107.987 -179.996 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.454 ' CB ' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.67 -33.97 72.25 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.502 1.126 . . . . 0.0 109.287 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.437 ' O ' ' NH2' ' A' ' 47' ' ' ARG . 7.0 mttp -65.98 -12.15 52.92 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.12 . . . . 0.0 109.312 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -129.71 27.11 5.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.362 179.972 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.547 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 41.0 t -66.89 125.4 90.75 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.484 1.115 . . . . 0.0 108.286 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.467 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.2 Cg_endo -75.09 0.64 8.7 Favored 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.463 1.77 . . . . 0.0 111.023 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -100.74 -18.13 16.63 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.517 1.136 . . . . 0.0 109.295 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.596 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 9.4 mttt -60.6 153.4 61.98 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 0.0 109.309 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 119.6 5.73 Favored 'Trans proline' 0 C--N 1.36 1.175 0 O-C-N 124.497 1.788 . . . . 0.0 110.945 -179.961 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -48.57 123.92 7.45 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.44 1.088 . . . . 0.0 110.29 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 51.77 179.27 0.05 OUTLIER Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.442 1.089 . . . . 0.0 110.94 179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.95 0.13 16.59 Favored 'Cis proline' 0 C--N 1.36 1.139 0 C-N-CA 121.051 -2.479 . . . . 0.0 110.983 -0.069 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . 0.437 ' NH2' ' O ' ' A' ' 37' ' ' LYS . 2.7 tpt180 73.81 85.4 0.11 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.581 1.175 . . . . 0.0 110.327 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 153.35 98.07 0.16 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.533 1.145 . . . . 0.0 110.998 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -75.02 69.79 5.48 Favored 'Trans proline' 0 C--N 1.361 1.191 0 O-C-N 124.503 1.791 . . . . 0.0 111.034 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 62.08 123.82 0.02 OUTLIER Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.539 1.149 . . . . 0.0 110.259 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.03 61.1 5.62 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.507 1.793 . . . . 0.0 110.981 179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -178.18 96.19 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.425 1.078 . . . . 0.0 110.346 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 3.2 m -63.67 96.99 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.553 1.158 . . . . 0.0 110.34 -179.931 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 94.6 p -90.02 136.36 33.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.424 1.078 . . . . 0.0 109.993 179.962 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 1.2 pt? -160.18 159.67 31.92 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.499 1.124 . . . . 0.0 109.316 179.931 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . 0.442 HD22 ' C ' ' A' ' 56' ' ' LEU . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 0.0 109.327 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.943 1 C5'-C4'-O4' 135.996 19.14 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.525 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.909 2 C1'-O4'-C4' 116.879 8.087 . 0.356 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.609 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.503 -1.974 1 O4'-C4'-C3' 90.821 -10.485 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.596 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 117.248 8.498 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.904 0 C3'-C2'-O2' 102.676 -3.663 OUTLIER-DELTA 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.462 ' N2 ' ' O ' ' A' ' 22' ' ' ASP . . . . . . . . 0 C3'--C2' 1.504 -1.895 2 C1'-O4'-C4' 117.062 8.292 . 0.01 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.975 2 O4'-C4'-C3' 91.235 -10.19 . 0.295 &a . 0.0 . . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 5.5 m -132.52 153.51 50.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.497 1.123 . . . . 0.0 110.399 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 73.1 t -90.24 82.94 2.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.121 . . . . 0.0 109.352 179.938 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.403 ' O ' HG13 ' A' ' 4' ' ' VAL . 7.7 p -96.09 120.33 45.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.423 1.077 . . . . 0.0 109.317 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 17.7 m -121.75 108.6 13.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.617 1.198 . . . . 0.0 110.015 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -88.53 68.12 2.93 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.491 1.119 . . . . 0.0 111.003 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 9.7 tt0 -76.74 93.67 3.71 Favored 'General case' 0 C--N 1.327 -0.41 0 O-C-N 124.416 0.715 . . . . 0.0 110.299 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -164.39 149.0 9.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.13 . . . . 0.0 109.254 179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 29.7 mt-30 -134.55 108.07 7.88 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.463 1.102 . . . . 0.0 110.314 179.944 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 11.7 p30 -51.93 148.8 5.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.445 1.091 . . . . 0.0 109.282 179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -140.32 144.14 36.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.476 1.11 . . . . 0.0 110.39 179.91 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.1 tm0? 75.15 -61.31 0.49 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 0.0 110.272 -179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 127.78 -106.69 0.81 Allowed Glycine 0 CA--C 1.531 1.073 0 O-C-N 124.449 1.093 . . . . 0.0 110.939 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 168.05 -84.77 0.1 OUTLIER Glycine 0 CA--C 1.53 0.982 0 N-CA-C 110.998 -0.841 . . . . 0.0 110.998 -179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER 46.09 95.01 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 0.744 . . . . 0.0 110.274 179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -141.33 147.56 38.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 0.0 110.368 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -69.29 159.01 33.89 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.487 1.117 . . . . 0.0 110.277 179.977 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.44 ' O ' ' N ' ' A' ' 20' ' ' GLN . 0.1 OUTLIER -127.26 47.32 2.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 110.266 179.992 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . . . . . . . . . 1.8 m 45.62 -95.07 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.451 1.094 . . . . 0.0 109.969 179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . 0.44 ' N ' ' O ' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -147.03 45.53 1.17 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 110.323 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -42.73 97.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.126 . . . . 0.0 109.342 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.472 ' HB2' ' CB ' ' A' ' 25' ' ' GLN . 13.1 m-20 -71.05 152.97 42.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . . . . . . . . . 17.7 mmm180 -67.97 -4.95 14.76 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.477 1.111 . . . . 0.0 110.263 -179.958 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 5.5 t70 -134.62 25.31 3.72 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 109.331 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.472 ' CB ' ' HB2' ' A' ' 22' ' ' ASP . 22.6 tt0 -117.77 127.02 53.49 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.543 1.152 . . . . 0.0 110.311 -179.945 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 47.6 t -56.63 135.37 54.89 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.585 1.178 . . . . 0.0 108.297 -179.96 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -102.72 31.47 4.12 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.472 1.107 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.622 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 17.5 t80 -129.77 -63.62 0.91 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.565 1.166 . . . . 0.0 110.981 -179.953 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.503 ' SG ' ' CB ' ' A' ' 31' ' ' GLU . 28.5 p -91.43 -5.79 53.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 0.0 108.306 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.464 ' HB2' ' O ' ' A' ' 29' ' ' CYS . 8.6 mmtp 71.78 23.05 3.74 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.457 1.098 . . . . 0.0 109.278 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.503 ' CB ' ' SG ' ' A' ' 29' ' ' CYS . 24.4 tt0 -84.65 168.67 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.456 1.098 . . . . 0.0 110.262 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.457 ' N ' ' CG ' ' A' ' 31' ' ' GLU . 0.5 OUTLIER -127.18 127.48 44.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.45 1.094 . . . . 0.0 109.247 -179.961 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 131.66 -42.8 1.35 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.431 1.082 . . . . 0.0 110.986 179.92 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.563 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 33.7 p-80 -114.52 163.83 14.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.516 0.774 . . . . 0.0 109.655 179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m95 -98.47 159.82 14.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.122 . . . . 0.0 108.036 179.967 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.532 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -58.34 -37.29 74.84 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 -179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -63.86 -13.24 43.29 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 0.0 109.275 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -128.49 29.23 5.33 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.46 1.1 . . . . 0.0 109.307 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.563 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 38.3 t -69.81 131.99 89.09 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.533 1.146 . . . . 0.0 108.335 179.947 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.423 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.04 0.75 8.55 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.51 1.794 . . . . 0.0 110.985 -179.954 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 24.3 tttp -101.86 -17.49 16.16 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.456 1.098 . . . . 0.0 109.279 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.449 ' NZ ' ' C2 ' ' B' ' 507' ' ' ' C' . 0.5 OUTLIER -65.68 123.73 85.48 Favored Pre-proline 0 C--N 1.324 -0.526 0 O-C-N 124.493 1.121 . . . . 0.0 109.305 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.04 95.82 0.99 Allowed 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.45 1.763 . . . . 0.0 111.001 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 0.5 OUTLIER 60.65 94.15 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.524 1.14 . . . . 0.0 110.308 179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -126.28 176.84 17.42 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.512 1.132 . . . . 0.0 110.998 -179.973 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 161.59 94.56 Favored 'Cis proline' 0 C--N 1.36 1.177 0 C-N-CA 121.002 -2.499 . . . . 0.0 110.978 -0.022 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -72.52 166.79 21.95 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.429 1.08 . . . . 0.0 110.237 -179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . -50.39 157.16 2.14 Favored Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.42 1.075 . . . . 0.0 110.963 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 68.25 5.83 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.488 1.783 . . . . 0.0 111.022 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 15.0 mtt85 -46.51 143.97 3.67 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 0.0 110.302 -179.934 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 100.16 1.33 Allowed 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.416 1.745 . . . . 0.0 111.038 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.8 mm-40 -144.63 131.34 20.08 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 110.317 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 9.9 t -120.78 146.83 46.1 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 110.431 -179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 46.6 t -122.46 158.65 29.31 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.553 1.158 . . . . 0.0 110.002 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -64.12 105.08 0.82 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.504 1.127 . . . . 0.0 109.276 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.505 1.128 . . . . 0.0 109.319 -179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 1.289 " C4'" " O4'" ' B' ' 504' ' ' ' C' . . . . . . . . 1 O4'--C4' 1.691 19.817 2 O4'-C4'-C3' 82.081 -16.728 . 0.0 '__' . 0.0 . . . . . . . . . . 3 2 . 1 . 018 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.442 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.503 -1.956 3 O4'-C4'-C3' 92.846 -9.038 . 0.232 1a . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.622 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.907 1 O4'-C4'-C3' 90.941 -10.399 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.449 ' C2 ' ' NZ ' ' A' ' 42' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.921 2 C1'-O4'-C4' 117.207 8.452 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.999 2 C1'-O4'-C4' 116.947 8.163 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.532 ' O6 ' ' HB2' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.976 2 O4'-C4'-C3' 91.919 -9.701 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.916 2 O4'-C4'-C3' 91.383 -10.083 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 12.4 t -112.66 142.84 44.79 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.602 1.189 . . . . 0.0 110.356 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . . . . . . . . . 57.8 t 53.99 79.55 0.07 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.527 1.142 . . . . 0.0 109.303 179.959 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.7 p -134.44 141.56 43.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.526 0 O-C-N 124.463 1.102 . . . . 0.0 109.284 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 53.2 p -46.22 114.99 0.89 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.519 1.137 . . . . 0.0 110.007 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -102.25 158.06 18.26 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.496 1.122 . . . . 0.0 111.058 179.951 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 8.0 pt20 -122.84 139.07 54.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 0.758 . . . . 0.0 110.311 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -108.25 173.33 6.37 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.334 179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 3.3 tt0 62.29 126.05 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 0.0 110.306 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 3.5 p30 -158.8 129.71 6.18 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.498 1.124 . . . . 0.0 109.311 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -53.23 138.8 31.13 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.448 1.092 . . . . 0.0 110.338 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 1.9 tt0 -168.04 100.27 0.45 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.463 1.102 . . . . 0.0 110.262 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 155.22 128.11 1.12 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.539 1.149 . . . . 0.0 111.018 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -152.63 144.11 11.1 Favored Glycine 0 CA--C 1.531 1.05 0 N-CA-C 111.009 -0.836 . . . . 0.0 111.009 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -92.55 -58.26 2.42 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.571 0.807 . . . . 0.0 110.265 -179.972 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.2 mtp180 -71.06 147.84 48.13 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 0.0 110.286 -179.978 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 1.6 mmt85 -102.01 -65.61 0.97 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.556 1.16 . . . . 0.0 110.286 179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.94 ' HG2' HD12 ' A' ' 21' ' ' LEU . 32.9 mtp180 -97.8 31.88 2.51 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.55 1.156 . . . . 0.0 110.266 -179.932 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.448 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.2 OUTLIER -35.88 -51.23 0.69 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.587 1.18 . . . . 0.0 109.961 -179.966 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -134.28 48.71 2.3 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.39 1.056 . . . . 0.0 110.301 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.94 HD12 ' HG2' ' A' ' 18' ' ' ARG . 0.0 OUTLIER -79.27 80.01 5.66 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.485 1.116 . . . . 0.0 109.283 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.481 ' CB ' ' HB2' ' A' ' 25' ' ' GLN . 0.3 OUTLIER -56.05 154.62 7.37 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.115 . . . . 0.0 109.317 179.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.454 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.1 OUTLIER -66.49 -8.5 26.77 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.512 1.132 . . . . 0.0 110.247 -179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -131.39 25.88 4.81 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.465 1.103 . . . . 0.0 109.273 -179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.481 ' HB2' ' CB ' ' A' ' 22' ' ' ASP . 0.6 OUTLIER -109.77 119.01 38.05 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.464 1.103 . . . . 0.0 110.297 179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . . . . . . . . . 50.3 t -53.3 132.94 39.93 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.474 1.109 . . . . 0.0 108.311 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -99.93 30.78 3.55 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.124 . . . . 0.0 109.238 -179.899 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.595 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 25.1 t80 -127.72 -63.81 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 110.983 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.571 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -90.99 -28.34 18.08 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 0.0 108.321 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.571 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER 93.03 28.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.574 1.171 . . . . 0.0 109.292 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.495 ' HB2' ' SG ' ' A' ' 29' ' ' CYS . 0.0 OUTLIER -105.67 129.91 53.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.479 1.112 . . . . 0.0 110.346 179.971 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.406 ' HB3' ' CG ' ' A' ' 25' ' ' GLN . 17.2 pttp -86.92 137.57 32.27 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.475 1.109 . . . . 0.0 109.311 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 129.52 -26.53 4.33 Favored Glycine 0 CA--C 1.529 0.942 0 O-C-N 124.458 1.099 . . . . 0.0 111.036 -179.954 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.56 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 26.5 p-80 -137.29 157.13 47.31 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.456 0.739 . . . . 0.0 109.579 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -92.09 159.42 15.69 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 108.012 -1.107 . . . . 0.0 108.012 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.401 ' HB2' ' O6 ' ' B' ' 509' ' ' ' G' . . . -59.97 -32.42 70.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 0.0 109.298 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . 0.567 ' HD2' ' C4 ' ' B' ' 510' ' ' ' U' . 25.0 mttt -67.97 -9.18 43.41 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 109.31 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 2.0 t0 -130.98 22.05 4.93 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.502 1.126 . . . . 0.0 109.301 -179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.56 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 36.7 t -62.59 132.06 94.33 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.473 1.108 . . . . 0.0 108.316 -179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.416 ' HD3' ' NE2' ' A' ' 34' ' ' HIS . 18.4 Cg_endo -75.02 0.65 8.65 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.468 1.773 . . . . 0.0 110.991 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -98.82 -19.96 17.13 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.463 1.102 . . . . 0.0 109.292 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -64.99 112.45 8.15 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 109.279 -179.955 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . 0.517 ' O ' ' CG ' ' A' ' 44' ' ' ARG . 18.3 Cg_endo -75.06 -43.21 0.41 Allowed 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.484 1.781 . . . . 0.0 110.971 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . 0.517 ' CG ' ' O ' ' A' ' 43' ' ' PRO . 0.0 OUTLIER 46.53 -175.93 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 0.0 110.307 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . 115.48 177.19 18.57 Favored Glycine 0 CA--C 1.529 0.932 0 O-C-N 124.461 1.101 . . . . 0.0 111.019 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 -58.3 0.14 OUTLIER 'Cis proline' 0 C--N 1.36 1.165 0 C-N-CA 120.923 -2.532 . . . . 0.0 111.063 -0.038 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 2.5 tmm_? 69.99 115.94 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 0.0 110.276 179.94 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 65.35 157.18 0.31 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.472 1.107 . . . . 0.0 111.021 -179.988 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.94 158.23 42.55 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.534 1.807 . . . . 0.0 110.995 179.983 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 71.4 mtm180 46.68 94.56 0.04 OUTLIER Pre-proline 0 C--N 1.326 -0.441 0 O-C-N 124.438 1.086 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.95 119.49 5.68 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.493 1.786 . . . . 0.0 111.05 179.9 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 51.42 85.49 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.436 1.085 . . . . 0.0 110.283 -179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . . . . . . . . . 1.1 t -125.13 54.8 1.41 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.516 1.135 . . . . 0.0 110.405 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -123.61 162.09 23.71 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.434 1.084 . . . . 0.0 109.986 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -94.13 73.55 4.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.529 1.143 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 14.8 mt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.507 1.129 . . . . 0.0 109.29 -179.987 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . 0.587 ' C6 ' " C4'" ' B' ' 504' ' ' ' C' . . . . . . . . 0 C3'--C2' 1.504 -1.918 3 C5'-C4'-O4' 150.355 29.396 . 0.0 '__' . 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.489 " H2'" ' C5 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.943 1 C1'-O4'-C4' 115.339 6.377 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.595 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.941 1 O4'-C4'-C3' 90.709 -10.565 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.034 2 C1'-O4'-C4' 117.156 8.396 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -2.038 3 C1'-O4'-C4' 116.873 8.081 . 0.081 3g . 0.0 . . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.454 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.992 2 O4'-C4'-C3' 91.621 -9.913 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . 0.567 ' C4 ' ' HD2' ' A' ' 37' ' ' LYS . . . . . . . . 0 C3'--C2' 1.504 -1.938 2 O4'-C4'-C3' 91.354 -10.104 . 0.0 OUTLIER . 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 -0.332 0 N-CA-C 109.317 -0.623 . . . . 0.0 109.317 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' THR . . . . . . . . . . . . . 17.1 m -132.55 111.42 11.23 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 0.0 110.482 179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' VAL . . . . . 0.442 ' O ' HG13 ' A' ' 3' ' ' VAL . 8.3 p -152.64 117.81 0.58 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.212 -179.924 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . . . . . . . . . 8.5 p -148.65 123.5 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.102 . . . . 0.0 109.274 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -149.89 115.38 5.52 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 110.045 -179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -144.47 89.61 0.16 Allowed Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.619 1.199 . . . . 0.0 110.994 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' GLN . . . . . . . . . . . . . 1.5 tt0 -102.79 121.83 43.26 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.605 0.827 . . . . 0.0 110.261 -179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -165.72 119.29 1.17 Allowed 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.478 1.111 . . . . 0.0 109.308 179.914 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 5.5 tp-100 -73.38 156.07 38.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.508 1.13 . . . . 0.0 110.354 179.954 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 13.0 t0 -115.81 93.0 4.07 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.273 -179.948 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -163.08 129.3 3.32 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.437 1.085 . . . . 0.0 110.308 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLN . . . . . . . . . . . . . 66.0 mt-30 -116.44 121.77 42.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.514 1.134 . . . . 0.0 110.267 -179.964 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -72.19 124.22 9.93 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.565 1.166 . . . . 0.0 111.065 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . 57.89 -116.83 8.79 Favored Glycine 0 CA--C 1.531 1.04 0 N-CA-C 111.003 -0.839 . . . . 0.0 111.003 -179.939 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -104.78 -62.54 1.32 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.575 0.809 . . . . 0.0 110.266 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 178.38 91.6 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.547 1.154 . . . . 0.0 110.363 -179.935 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' ARG . . . . . . . . . . . . . 2.0 mtm180 178.89 -60.71 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 110.321 -179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.424 ' HG3' HD12 ' A' ' 21' ' ' LEU . 0.7 OUTLIER -48.29 -34.05 9.82 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.522 1.139 . . . . 0.0 110.285 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.405 ' C ' ' O ' ' A' ' 18' ' ' ARG . 0.8 OUTLIER 38.47 -147.27 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.952 179.943 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLN . . . . . . . . . . . . . 5.2 mt-30 -84.26 46.88 1.26 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.501 1.125 . . . . 0.0 110.306 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' LEU . . . . . 0.424 HD12 ' HG3' ' A' ' 18' ' ' ARG . 0.4 OUTLIER -40.37 112.21 0.26 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 0.0 109.293 -179.994 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ASP . . . . . 0.424 ' CB ' ' HG3' ' A' ' 25' ' ' GLN . 22.3 t0 -82.28 146.26 29.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.488 1.118 . . . . 0.0 109.293 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' ARG . . . . . 0.443 ' NH1' " O2'" ' B' ' 509' ' ' ' G' . 0.0 OUTLIER -65.58 -7.64 15.93 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 0.0 110.267 -179.96 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' ASP . . . . . . . . . . . . . 4.4 m-20 -128.53 30.17 5.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.501 1.126 . . . . 0.0 109.283 -179.91 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' GLN . . . . . 0.424 ' HG3' ' CB ' ' A' ' 22' ' ' ASP . 0.4 OUTLIER -111.47 -177.65 3.25 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.541 1.151 . . . . 0.0 110.331 179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' CYS . . . . . 0.409 ' SG ' ' HB3' ' A' ' 28' ' ' TYR . 41.5 t -116.51 132.67 56.62 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.477 1.111 . . . . 0.0 108.269 -179.938 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' ALA . . . . . . . . . . . . . . . -98.18 33.82 2.09 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.532 1.145 . . . . 0.0 109.296 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' TYR . . . . . 0.559 ' O ' ' C2 ' ' B' ' 506' ' ' ' U' . 15.2 t80 -130.67 -63.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 0.0 111.017 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' CYS . . . . . 0.527 ' O ' ' CB ' ' A' ' 30' ' ' LYS . 26.7 p -95.37 -21.85 18.11 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 0.0 108.333 179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' LYS . . . . . 0.527 ' CB ' ' O ' ' A' ' 29' ' ' CYS . 0.3 OUTLIER 89.54 23.0 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.439 1.087 . . . . 0.0 109.256 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.447 ' HG3' ' N ' ' A' ' 32' ' ' LYS . 29.4 tp10 -80.43 163.87 23.49 Favored 'General case' 0 C--N 1.323 -0.551 0 O-C-N 124.464 1.103 . . . . 0.0 110.349 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' LYS . . . . . 0.447 ' N ' ' HG3' ' A' ' 31' ' ' GLU . 0.3 OUTLIER -117.07 110.98 18.9 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.294 179.967 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . . . . . . . . . . . 147.22 -58.91 0.48 Allowed Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.562 1.163 . . . . 0.0 110.99 179.905 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' HIS . . . . . 0.571 ' CD2' ' HA ' ' A' ' 39' ' ' CYS . 37.9 p-80 -98.34 172.82 7.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 0.747 . . . . 0.0 109.567 -179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' TRP . . . . . . . . . . . . . 6.0 m95 -108.84 164.82 12.05 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.527 1.142 . . . . 0.0 107.942 -179.936 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 36' ' ' ALA . . . . . 0.709 ' HB1' " H1'" ' B' ' 507' ' ' ' C' . . . -58.39 -38.23 76.9 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 37' ' ' LYS . . . . . . . . . . . . . 3.3 mtmt -65.05 -11.13 35.83 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.551 1.157 . . . . 0.0 109.338 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 38' ' ' ASP . . . . . . . . . . . . . 3.2 t0 -131.69 30.65 4.35 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.624 1.202 . . . . 0.0 109.225 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 39' ' ' CYS . . . . . 0.571 ' HA ' ' CD2' ' A' ' 34' ' ' HIS . 35.3 t -72.6 127.21 90.22 Favored Pre-proline 0 C--N 1.324 -0.525 0 O-C-N 124.511 1.132 . . . . 0.0 108.292 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 40' ' ' PRO . . . . . 0.47 ' HD3' ' CD2' ' A' ' 34' ' ' HIS . 18.1 Cg_endo -75.06 0.32 9.07 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.581 1.832 . . . . 0.0 110.971 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 41' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -92.15 -20.39 21.28 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.524 1.14 . . . . 0.0 109.324 -179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 42' ' ' LYS . . . . . 0.557 ' HD3' ' C4 ' ' B' ' 507' ' ' ' C' . 10.3 mtmt -53.63 108.09 1.03 Allowed Pre-proline 0 C--N 1.326 -0.454 0 O-C-N 124.474 1.108 . . . . 0.0 109.345 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.94 158.71 42.28 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.499 1.789 . . . . 0.0 111.028 -179.985 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' ARG . . . . . . . . . . . . . 1.9 ppt_? -123.32 154.74 38.49 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.559 1.162 . . . . 0.0 110.274 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' GLY . . . . . . . . . . . . . . . -131.12 176.06 19.23 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.404 1.065 . . . . 0.0 111.022 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -74.99 142.21 74.1 Favored 'Cis proline' 0 C--N 1.36 1.142 0 C-N-CA 120.977 -2.51 . . . . 0.0 110.972 -0.044 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -144.27 106.05 4.3 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.434 1.084 . . . . 0.0 110.299 -179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' GLY . . . . . . . . . . . . . . . 62.21 156.64 0.08 OUTLIER Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.471 1.107 . . . . 0.0 110.99 -179.981 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 153.48 41.82 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.427 1.751 . . . . 0.0 110.989 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' ARG . . . . . . . . . . . . . 2.1 mtt180 -76.87 129.87 77.62 Favored Pre-proline 0 C--N 1.324 -0.514 0 O-C-N 124.531 1.145 . . . . 0.0 110.235 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.0 164.12 33.99 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.482 1.78 . . . . 0.0 111.059 179.946 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' GLN . . . . . . . . . . . . . 29.1 pt20 -114.04 157.4 22.57 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.14 . . . . 0.0 110.305 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' THR . . . . . 0.601 ' O ' HG23 ' A' ' 53' ' ' THR . 10.9 t -112.66 58.38 0.65 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.549 1.155 . . . . 0.0 110.402 -179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -67.65 161.87 24.84 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.136 . . . . 0.0 110.033 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LEU . . . . . . . . . . . . . 2.3 mt 62.81 121.76 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.485 1.115 . . . . 0.0 109.281 -179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' LEU . . . . . . . . . . . . . 46.0 mt . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 0.0 109.271 -179.993 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' B' B ' 504' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.972 2 O4'-C4'-C3' 91.065 -10.311 . 0.0 '__' . 0.0 . . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 505' ' ' ' C' . . . . . 0.507 " H2'" ' C6 ' ' B' ' 506' ' ' ' U' . . . . . . . . 0 C3'--C2' 1.504 -1.93 1 O4'-C4'-C3' 91.139 -10.258 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 506' ' ' ' U' . . . . . 0.559 ' C2 ' ' O ' ' A' ' 28' ' ' TYR . . . . . . . . 0 C3'--C2' 1.504 -1.929 2 O4'-C4'-C3' 91.765 -9.811 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 507' ' ' ' C' . . . . . 0.709 " H1'" ' HB1' ' A' ' 36' ' ' ALA . . . . . . . . 0 C3'--C2' 1.503 -1.969 2 C1'-O4'-C4' 116.905 8.117 . 0.0 OUTLIER '7D dist &a' 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 508' ' ' ' C' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.503 -1.994 1 C1'-O4'-C4' 114.86 5.844 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 509' ' ' ' G' . . . . . 0.443 " O2'" ' NH1' ' A' ' 23' ' ' ARG . . . . . . . . 0 C3'--C2' 1.503 -1.955 2 O4'-C4'-C3' 92.584 -9.226 . 0.0 OUTLIER . 0.0 . . . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 510' ' ' ' U' . . . . . . . . . . . . . . . . . . . . 0 C3'--C2' 1.504 -1.951 2 O4'-C4'-C3' 91.387 -10.081 . 0.0 OUTLIER gamma 0.0 . . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' ' ZN' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 stop_ save_